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CAS 210108-87-5 2,5,14-Triacetoxy-3-benzoyloxy-8,15-dihydroxy-7-isobutyroyloxy-9-nicotinoyloxyjatropha-6(17),11E-diene molecular structure lightbox
CAS RN: 210108-87-5

2,5,14-Triacetoxy-3-benzoyloxy-8,15-dihydroxy-7-isobutyroyloxy-9-nicotinoyloxyjatropha-6(17),11E-diene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS210108-87-5
  • Purity/Analytical Methods: >99.0%
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210108-87-5 / [(1R,2R,3aR,4S,5S,6Z,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

Standard CAS: 210108-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210108-87-5
Multi CAS
No
Molecular Formula
C43H53NO14
Molecular Weight
807.900000
Exact Mass
807.346605
SMILES
C[C@H]1/C=C\C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)O)OC(=O)C4=CN=CC=C4)(C)C
InChI
InChI=1S/C43H53NO14/c1-23(2)38(49)55-34-25(4)33(53-26(5)45)31-36(56-39(50)29-15-12-11-13-16-29)42(10,58-28(7)47)22-43(31,52)35(54-27(6)46)24(3)18-19-41(8,9)37(32(34)48)57-40(51)30-17-14-20-44-21-30/h11-21,23-24,31-37,48,52H,4,22H2,1-3,5-10H3/b19-18-/t24-,31-,32+,33-,34-,35-,36+,37+,42+,43+/m0/s1
InChIKey
HCOFSOQJSKXVMH-QBPFDXHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
2
Molar refractivity
205.37
TPSA
211.15

LogP / Solubility

WLOGP
4.49
MLOGP
4.02
XLogP3
4.8
Consensus LogP
4.44
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-9.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.46

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

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