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CAS 219916-77-5 “5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane” molecular structure lightbox
CAS RN: 219916-77-5

“5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS219916-77-5
  • Purity/Analytical Methods: >99.0%
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219916-77-5 / [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8,8a,10-tetraacetyloxy-3a,6-dihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate

Standard CAS: 219916-77-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219916-77-5
Multi CAS
No
Molecular Formula
C35H46O12
Molecular Weight
658.700000
Exact Mass
658.298927
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)C[C@@](C[C@@H]5OC(=O)C)(C)O)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C35H46O12/c1-18-14-34(42)26(27(18)46-29(40)23-12-10-9-11-13-23)28(44-20(3)37)32(7)17-35(47-22(5)39)24(33(32,8)30(34)45-21(4)38)15-31(6,41)16-25(35)43-19(2)36/h9-13,18,24-28,30,41-42H,14-17H2,1-8H3/t18-,24-,25-,26+,27-,28+,30+,31+,32-,33+,34+,35-/m0/s1
InChIKey
YOOFGOIZRALNAL-ZMHDZMPESA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
2
Molar refractivity
163.2
TPSA
171.96

LogP / Solubility

WLOGP
3.29
MLOGP
2.95
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.4

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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