(3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H48O2 — CID 23425554

About (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 23425554) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 23425554
• Molecular Formula: C28H48O2
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.37
• IUPAC Name: (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(CC[C@@H](CO)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C28H48O2/c1-18(2)19(3)6-7-20(17-29)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h18,20-26,29-30H,3,6-17H2,1-2,4-5H3/t20-,21-,22-,23?,24+,25?,26?,27-,28+/m0/s1
• InChIKey: SPRQTCLMRSSHLP-MSMFJREESA-N
• XLogP: 6.61
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 23425554) is (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(CC[C@@H](CO)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is SPRQTCLMRSSHLP-MSMFJREESA-N. The full InChI is InChI=1S/C28H48O2/c1-18(2)19(3)6-7-20(17-29)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h18,20-26,29-30H,3,6-17H2,1-2,4-5H3/t20-,21-,22-,23?,24+,25?,26?,27-,28+/m0/s1.

What are the key properties of (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 416.69 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,10S,13S,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 23425554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).