[email protected]
CAS 179463-17-3 Caspofungin acetate molecular structure lightbox
CAS RN: 179463-17-3

Caspofungin acetate

Product Availability

Choose a grade to view its available package options.

6 package records4 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260227 100mg In stock Inquiry
Batchno.20250629 25mg In stock Inquiry
Batchno.20250516 500mg Out of stock Inquiry
Batchno.20250610 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250415 5mg / 10mg / 20mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251011 1ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS179463-17-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

179463-17-3 / acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Standard CAS: 179463-17-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179463-17-3
Multi CAS
No
Molecular Formula
C56H96N10O19
Molecular Weight
1213.400000
Exact Mass
1212.685321
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O
InChI
InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
InChIKey
OGUJBRYAAJYXQP-LLXMLGLCSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
23
H-bond acceptors
20
H-bond donors
18
Molar refractivity
306.81
TPSA
486.63

LogP / Solubility

WLOGP
-3.13
MLOGP
-2.63
XLogP3
-3.13
Consensus LogP
-2.96
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Corrosive Environmental Hazard
Signal
Danger
GHS Hazard Statements
H318 (93%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H362 (86%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H400 (95.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (83.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P263, P264, P264+P265, P270, P273, P280, P305+P354+P338, P317, P318, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us