CAS RN: 135575-42-7
Pneumocandin B0
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTP2534
- Purity/Analytical Methods: >96.0%(HPLC)
135575-42-7 / (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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
Basic Information
CAS
135575-42-7
Multi CAS
No
Molecular Formula
C50H80N8O17
Molecular Weight
1065.200000
Exact Mass
1064.564143
SMILES
CC[C@H](C)C[C@H](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](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
DQXPFAADCTZLNL-FXDJFZINSA-N
Computed Properties
Structural Parameters
Heavy atom count
75
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
20
H-bond acceptors
17
H-bond donors
15
Molar refractivity
265.49
TPSA
411.28
LogP / Solubility
WLOGP
-3.34
MLOGP
-2.84
XLogP3
0.5
Consensus LogP
-1.89
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
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)
-11.59
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
Irritant
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (14.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (85.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H334 (14.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501
