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

C24H40O4 — CID 117066272

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

methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 117066272) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 117066272
• Molecular Formula: C24H40O4
• Molecular Weight: 392.58 g/mol
• Exact Mass: 392.29
• IUPAC Name: methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: COC(=O)CC(C)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C
• InChI: InChI=1S/C24H40O4/c1-14(11-22(27)28-4)18-7-8-19-17-6-5-15-12-16(25)9-10-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20?,21+,23?,24?/m1/s1
• InChIKey: XXRWVQMDVNTJGY-GPTTVZJUSA-N
• XLogP: 4.18
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 117066272) is methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

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

The canonical SMILES for methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is COC(=O)CC(C)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C.

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

The InChIKey is XXRWVQMDVNTJGY-GPTTVZJUSA-N. The full InChI is InChI=1S/C24H40O4/c1-14(11-22(27)28-4)18-7-8-19-17-6-5-15-12-16(25)9-10-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20?,21+,23?,24?/m1/s1.

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

methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 392.58 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 117066272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).