[email protected]
CAS 173101-56-9 NITINE(BENZYL ANALOG OF TAXOL)(P) molecular structure lightbox
CAS RN: 173101-56-9

NITINE(BENZYL ANALOG OF TAXOL)(P)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS173101-56-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

173101-56-9 / [4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[(2-phenylacetyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 173101-56-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
173101-56-9
Multi CAS
No
Molecular Formula
C48H53NO14
Molecular Weight
867.900000
Exact Mass
867.346605
SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C48H53NO14/c1-26-32(61-44(57)38(54)37(30-18-12-8-13-19-30)49-35(53)22-29-16-10-7-11-17-29)24-48(58)42(62-43(56)31-20-14-9-15-21-31)40-46(6,33(52)23-34-47(40,25-59-34)63-28(3)51)41(55)39(60-27(2)50)36(26)45(48,4)5/h7-21,32-34,37-40,42,52,54,58H,22-25H2,1-6H3,(H,49,53)
InChIKey
ZNHNNRQMRNHUFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
18
Fraction Csp3
0.46
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
4
Molar refractivity
222.07
TPSA
221.29

LogP / Solubility

WLOGP
3.66
MLOGP
3.31
XLogP3
2.4
Consensus LogP
3.12
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.41

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)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us