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CAS 116782-73-1 2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl- molecular structure lightbox
CAS RN: 116782-73-1

2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS116782-73-1
  • Purity/Analytical Methods: >99.0%
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116782-73-1 / (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

Periplocoside M | REA78273 | CID 131845091

Standard CAS: 116782-73-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116782-73-1
Multi CAS
Yes
Molecular Formula
C34H52O9
Molecular Weight
604.800000
Exact Mass
604.361133
SMILES
C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)OC
InChI
InChI=1S/C34H52O9/c1-18-15-27(39-6)30(37)31(40-18)43-22-9-12-32(4)21(16-22)7-8-23-24(32)10-13-33(5)25(23)11-14-34(33,38)20(3)42-28-17-26(35)29(36)19(2)41-28/h7,15,18-20,22-26,28-29,31,35-36,38H,8-14,16-17H2,1-6H3/t18-,19-,20+,22+,23-,24+,25+,26-,28+,29-,31+,32+,33+,34+/m1/s1
InChIKey
CGUNKFNCRCGQRL-OIFJRFLVSA-N
Synonyms
Periplocoside M REA78273 CID 131845091

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
157.47
TPSA
123.91

LogP / Solubility

WLOGP
4.17
MLOGP
3.72
XLogP3
3.9
Consensus LogP
3.93
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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