(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C25H42O3 — CID 71510504

About (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 71510504) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 71510504
• Molecular Formula: C25H42O3
• Molecular Weight: 390.61 g/mol
• Exact Mass: 390.31
• IUPAC Name: (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)(O)COC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C25H42O3/c1-22(2,26)16-28-15-18-7-9-20-19-8-6-17-14-23(3,27)12-13-25(17,5)21(19)10-11-24(18,20)4/h6,18-21,26-27H,7-16H2,1-5H3/t18-,19?,20?,21?,23+,24-,25+/m1/s1
• InChIKey: LTRSHCRZEVBHCE-AJGMTNORSA-N
• XLogP: 5.10
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.61
LogP ≤ 5	5.10
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,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 71510504) is (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)(O)COC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is LTRSHCRZEVBHCE-AJGMTNORSA-N. The full InChI is InChI=1S/C25H42O3/c1-22(2,26)16-28-15-18-7-9-20-19-8-6-17-14-23(3,27)12-13-25(17,5)21(19)10-11-24(18,20)4/h6,18-21,26-27H,7-16H2,1-5H3/t18-,19?,20?,21?,23+,24-,25+/m1/s1.

What are the key properties of (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 390.61 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71510504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).