(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

C27H48O8 — CID 23426454

About (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

(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 (PubChem CID 23426454) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 23426454
• Molecular Formula: C27H48O8
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.33
• IUPAC Name: (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
• SMILES: C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CCC1[C@@]2(O)[C@H](O)[C@H](O)[C@H]2[C@@H](O)[C@@H](O)CC[C@]12C
• InChI: InChI=1S/C27H48O8/c1-13(12-28)6-5-7-14(2)17-20(31)22(33)23-26(17,4)11-9-16-25(3)10-8-15(29)19(30)18(25)21(32)24(34)27(16,23)35/h13-24,28-35H,5-12H2,1-4H3/t13-,14+,15-,16?,17-,18+,19-,20+,21+,22+,23+,24+,25+,26+,27-/m0/s1
• InChIKey: VYOXQPQXOVKJIA-PKXJSLSESA-N
• XLogP: 0.41
• TPSA: 161.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CCC1[C@@]2(O)[C@H](O)[C@H](O)[C@H]2[C@@H](O)[C@@H](O)CC[C@]12C.

What is the InChIKey of (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?

The InChIKey is VYOXQPQXOVKJIA-PKXJSLSESA-N. The full InChI is InChI=1S/C27H48O8/c1-13(12-28)6-5-7-14(2)17-20(31)22(33)23-26(17,4)11-9-16-25(3)10-8-15(29)19(30)18(25)21(32)24(34)27(16,23)35/h13-24,28-35H,5-12H2,1-4H3/t13-,14+,15-,16?,17-,18+,19-,20+,21+,22+,23+,24+,25+,26+,27-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 500.67 g/mol, XLogP of 0.41, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 23426454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).