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CAS 116709-67-2 periplocoside O molecular structure lightbox
CAS RN: 116709-67-2

periplocoside O

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  • Product code: starshine_CAS116709-67-2
  • Purity/Analytical Methods: >99.0%
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116709-67-2 / 6-[[17-hydroxy-17-[1-[5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-yl]oxyethyl]-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 O | RefChem:171789 | 6-[[17-hydroxy-17-[1-[5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-yl]oxyethyl]-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

Standard CAS: 116709-67-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116709-67-2
Multi CAS
Yes
Molecular Formula
C36H56O10
Molecular Weight
648.800000
Exact Mass
648.387348
SMILES
CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)OCOC)O)C)C)OC
InChI
InChI=1S/C36H56O10/c1-20-16-28(41-7)32(38)33(43-20)46-24-10-13-34(4)23(17-24)8-9-25-26(34)11-14-35(5)27(25)12-15-36(35,39)22(3)45-30-18-29(42-19-40-6)31(37)21(2)44-30/h8,16,20-22,24-27,29-31,33,37,39H,9-15,17-19H2,1-7H3
InChIKey
OPDVJOHDZLWTNG-UHFFFAOYSA-N
Synonyms
Periplocoside O RefChem:171789 6-[[17-hydroxy-17-[1-[5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-yl]oxyethyl]-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 DTXSID60922133 REA70967

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
2
Molar refractivity
168.21
TPSA
122.14

LogP / Solubility

WLOGP
4.8
MLOGP
4.28
XLogP3
4.3
Consensus LogP
4.46
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.27

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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