(5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol

C31H54O5 — CID 163108594

About (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol

(5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol (PubChem CID 163108594) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol.

Molecular Properties

• Compound Name: (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
• PubChem CID: 163108594
• Molecular Formula: C31H54O5
• Molecular Weight: 506.77 g/mol
• Exact Mass: 506.40
• IUPAC Name: (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
• SMILES: COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(CO)[C@H]3CC[C@@H]2[C@@](C)(O)CC[C@@H](C)[C@@H]2C[C@H]2C)C1
• InChI: InChI=1S/C31H54O5/c1-19(23-15-20(23)2)11-12-29(4,34)26-10-9-24-22-8-7-21-17-30(35-5,36-6)14-13-28(21,3)25(22)16-27(33)31(24,26)18-32/h19-27,32-34H,7-18H2,1-6H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,31+/m1/s1
• InChIKey: FJPKSUYRIGJVGQ-PDVCKJNPSA-N
• XLogP: 5.40
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.77
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol?

The IUPAC name of (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol (CID 163108594) is (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol.

What is the SMILES notation for (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol?

The canonical SMILES for (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol is COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(CO)[C@H]3CC[C@@H]2[C@@](C)(O)CC[C@@H](C)[C@@H]2C[C@H]2C)C1.

What is the InChIKey of (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol?

The InChIKey is FJPKSUYRIGJVGQ-PDVCKJNPSA-N. The full InChI is InChI=1S/C31H54O5/c1-19(23-15-20(23)2)11-12-29(4,34)26-10-9-24-22-8-7-21-17-30(35-5,36-6)14-13-28(21,3)25(22)16-27(33)31(24,26)18-32/h19-27,32-34H,7-18H2,1-6H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,31+/m1/s1.

What are the key properties of (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol?

(5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol has a molecular weight of 506.77 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 163108594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).