(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

C39H68O14 — CID 137325104

IUPAC(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILESCC(C)[C@@H](CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC(O)C2[C@@H](O)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C39H68O14/c1-18(2)20(10-13-50-36-33(31(47)26(44)17-52-36)53-35-32(48)30(46)25(43)16-51-35)7-6-19(3)21-14-23(41)34-37(21,4)12-9-27-38(5)11-8-22(40)29(45)28(38)24(42)15-39(27,34)49/h18-36,40-49H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24?,25-,26-,27-,28?,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChIKeyAVXRLJZQHTXQHK-MSRFRPHESA-N
MW760.96 g/mol
LogP0.03
Rot. Bonds11

About (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (PubChem CID 137325104) has the molecular formula C39H68O14 and a molecular weight of 760.96 g/mol. Its IUPAC name is (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.

Molecular Properties

Compound Name(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
PubChem CID137325104
Molecular FormulaC39H68O14
Molecular Weight760.96 g/mol
Exact Mass760.46
IUPAC Name(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILESCC(C)[C@@H](CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC(O)C2[C@@H](O)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C39H68O14/c1-18(2)20(10-13-50-36-33(31(47)26(44)17-52-36)53-35-32(48)30(46)25(43)16-51-35)7-6-19(3)21-14-23(41)34-37(21,4)12-9-27-38(5)11-8-22(40)29(45)28(38)24(42)15-39(27,34)49/h18-36,40-49H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24?,25-,26-,27-,28?,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChIKeyAVXRLJZQHTXQHK-MSRFRPHESA-N
XLogP0.03
TPSA239.22 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 50.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 162848049
(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CID 23427938
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4-hydroxy-5-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-3-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CID 163107164
(3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
CID 163143257
(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 45115523
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 44559481
[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,6R)-2-methyl-3-methylidene-6-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-4-yl] hydrogen sulfate
CID 163106819
(3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 163115437
(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162898732
(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 44566288
(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 42617932
sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate
CID 637076

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
The IUPAC name of (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (CID 137325104) is (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.
What is the SMILES notation for (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
The canonical SMILES for (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is CC(C)[C@@H](CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC(O)C2[C@@H](O)[C@@H](O)CC[C@@]21C.
What is the InChIKey of (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
The InChIKey is AVXRLJZQHTXQHK-MSRFRPHESA-N. The full InChI is InChI=1S/C39H68O14/c1-18(2)20(10-13-50-36-33(31(47)26(44)17-52-36)53-35-32(48)30(46)25(43)16-51-35)7-6-19(3)21-14-23(41)34-37(21,4)12-9-27-38(5)11-8-22(40)29(45)28(38)24(42)15-39(27,34)49/h18-36,40-49H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24?,25-,26-,27-,28?,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1.
What are the key properties of (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol has a molecular weight of 760.96 g/mol, XLogP of 0.03, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is sourced from PubChem (CID 137325104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).