(3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol

C28H44O3 — CID 166170922

About (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol

(3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol (PubChem CID 166170922) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
• PubChem CID: 166170922
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
• SMILES: C[C@H](CC[C@]1(O)CCOC1)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H44O3/c1-19(9-12-28(30)15-16-31-18-28)22-7-8-23-21-6-5-20-17-25(2,29)13-14-26(20,3)24(21)10-11-27(22,23)4/h5,7-8,19,21-24,29-30H,6,9-18H2,1-4H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1
• InChIKey: WLFJKGVRHVCHGA-LVSAPHKCSA-N
• XLogP: 5.66
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?

The IUPAC name of (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol (CID 166170922) is (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol.

What is the SMILES notation for (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?

The canonical SMILES for (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol is C[C@H](CC[C@]1(O)CCOC1)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?

The InChIKey is WLFJKGVRHVCHGA-LVSAPHKCSA-N. The full InChI is InChI=1S/C28H44O3/c1-19(9-12-28(30)15-16-31-18-28)22-7-8-23-21-6-5-20-17-25(2,29)13-14-26(20,3)24(21)10-11-27(22,23)4/h5,7-8,19,21-24,29-30H,6,9-18H2,1-4H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1.

What are the key properties of (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?

(3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol has a molecular weight of 428.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol is sourced from PubChem (CID 166170922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).