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CAS 1029017-75-1 Pennogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranoside molecular structure lightbox
CAS RN: 1029017-75-1

Pennogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranoside

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  • Product code: starshine_CAS1029017-75-1
  • Purity/Analytical Methods: >99.0%
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1029017-75-1 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

17-Hydroxy sprengerinin C | Pennogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranoside | Glucopyranoside,(3beta,25R)-17-hydroxyspirost-5-en-3-yl

Standard CAS: 1029017-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1029017-75-1
Multi CAS
Yes
Molecular Formula
C44H70O17
Molecular Weight
871.000000
Exact Mass
870.461301
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1
InChI
InChI=1S/C44H70O17/c1-19-8-13-43(55-17-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)57-40-37(60-39-34(51)32(49)30(47)20(2)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)27(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1
InChIKey
MXFOMMHAIRXMFQ-CISCJPSASA-N
Synonyms
17-Hydroxy sprengerinin C Pennogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranoside Glucopyranoside,(3beta,25R)-17-hydroxyspirost-5-en-3-yl orb1297516 HY-N5033

Computed Properties

Structural Parameters

Heavy atom count
61
Fraction Csp3
0.95
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
9
Molar refractivity
209.64
TPSA
255.91

LogP / Solubility

WLOGP
-0.03
MLOGP
0.05
XLogP3
-0.3
Consensus LogP
-0.09
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.06

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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