(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

C27H48O7 — CID 44566288

About (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

(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 (PubChem CID 44566288) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 44566288
• Molecular Formula: C27H48O7
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.34
• IUPAC Name: (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
• SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1C[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(6-7-20(31)24(2,3)33)15-12-17(29)23-25(15,4)11-9-19-26(5)10-8-16(28)22(32)21(26)18(30)13-27(19,23)34/h14-23,28-34H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23-,25-,26-,27+/m1/s1
• InChIKey: HXDUGHMQOCBJOT-PFYNCICHSA-N
• XLogP: 1.58
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1C[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,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?

The InChIKey is HXDUGHMQOCBJOT-PFYNCICHSA-N. The full InChI is InChI=1S/C27H48O7/c1-14(6-7-20(31)24(2,3)33)15-12-17(29)23-25(15,4)11-9-19-26(5)10-8-16(28)22(32)21(26)18(30)13-27(19,23)34/h14-23,28-34H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23-,25-,26-,27+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 484.67 g/mol, XLogP of 1.58, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 44566288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).