(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

C27H48O7 — CID 163000869

About (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

(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 (PubChem CID 163000869) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163000869
• Molecular Formula: C27H48O7
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.34
• IUPAC Name: (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
• SMILES: 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@H](O)[C@H]3[C@@H](O)C[C@]12O
• InChI: InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-/m0/s1
• InChIKey: WXGHOWLKEUMJEN-PJZUNXQQSA-N
• XLogP: 1.44
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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@H](O)[C@H]3[C@@H](O)C[C@]12O.

What is the InChIKey of (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?

The InChIKey is WXGHOWLKEUMJEN-PJZUNXQQSA-N. The full InChI is InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 484.67 g/mol, XLogP of 1.44, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163000869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).