(2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

C30H52O6 — CID 38363327

About (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

(2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (PubChem CID 38363327) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

Molecular Properties

• Compound Name: (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
• PubChem CID: 38363327
• Molecular Formula: C30H52O6
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.38
• IUPAC Name: (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
• SMILES: CC(C)(O)[C@@H](O)CC[C@@H](CO)[C@@H]1CC[C@@]2(C)C3=C(C[C@@H](O)[C@@]12C)[C@@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3/t17-,18-,21+,22-,23-,24+,25+,28+,29-,30+/m0/s1
• InChIKey: YRXIDKUVBPMNRA-NWWDFYGTSA-N
• XLogP: 3.56
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

The IUPAC name of (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (CID 38363327) is (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

What is the SMILES notation for (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

The canonical SMILES for (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is CC(C)(O)[C@@H](O)CC[C@@H](CO)[C@@H]1CC[C@@]2(C)C3=C(C[C@@H](O)[C@@]12C)[C@@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]1CC3.

What is the InChIKey of (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

The InChIKey is YRXIDKUVBPMNRA-NWWDFYGTSA-N. The full InChI is InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3/t17-,18-,21+,22-,23-,24+,25+,28+,29-,30+/m0/s1.

What are the key properties of (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

(2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol has a molecular weight of 508.74 g/mol, XLogP of 3.56, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is sourced from PubChem (CID 38363327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).