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CAS 153212-75-0 6-Hydroxytaxol molecular structure lightbox
CAS RN: 153212-75-0

6-Hydroxytaxol

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250321 0.5mg In stock Shanghai Inquiry
Batchno.20250522 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS153212-75-0
  • Purity/Analytical Methods: >99.0%
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153212-75-0 / [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 153212-75-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153212-75-0
Multi CAS
No
Molecular Formula
C47H51NO15
Molecular Weight
869.900000
Exact Mass
869.325870
SMILES
CC1=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)[C@@]7(CO[C@@H]7[C@H]([C@@H]3O)O)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1
InChIKey
NDCWHEDPSFRTDA-FJMWQILYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
5
Molar refractivity
219.08
TPSA
241.52

LogP / Solubility

WLOGP
2.71
MLOGP
2.46
XLogP3
1.5
Consensus LogP
2.22
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
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)
-6.1

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 Health Hazard
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264+P265, P280, P305+P354+P338, P317, P318, P405, and P501

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