(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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

C27H48O6 — CID 10552244

IUPAC(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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
SMILESC[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@H](O)C[C@]12O
InChIInChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
InChIKeyJBQJBUSSZCBEON-CGGQDTMHSA-N
MW468.68 g/mol
LogP2.47
Rot. Bonds6

About (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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

(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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 (PubChem CID 10552244) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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.

Molecular Properties

Compound Name(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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
PubChem CID10552244
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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
SMILESC[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@H](O)C[C@]12O
InChIInChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
InChIKeyJBQJBUSSZCBEON-CGGQDTMHSA-N
XLogP2.47
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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 with MolForge

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Related Compounds

(3S,4R,5R,6S,8S,9S,10S,13R,14R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-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 163000869
(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162948418
(3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 23426630
[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 23637251
(3S,4R,5R,6R,7R,8S,10S,13R,14S,15S,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7,8,15,16-heptol
CID 23426454
[(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]methyl hydrogen sulfate
CID 163132444
17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 73128566
[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175647484
[4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate
CID 23426083
(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,5R,6R,8R,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CID 163045927
(8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol
CID 102156079

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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?
The IUPAC name of (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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 10552244) is (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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.
What is the SMILES notation for (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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?
The canonical SMILES for (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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 is C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@H](O)C[C@]12O.
What is the InChIKey of (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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?
The InChIKey is JBQJBUSSZCBEON-CGGQDTMHSA-N. The full InChI is InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1.
What are the key properties of (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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?
(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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 has a molecular weight of 468.68 g/mol, XLogP of 2.47, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-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 is sourced from PubChem (CID 10552244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).