benzyl 4-(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)pentanoate

C31H46O4 — CID 21271940

About benzyl 4-(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)pentanoate

benzyl 4-(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)pentanoate (PubChem CID 21271940) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is benzyl 4-(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)pentanoate.

Molecular Properties

• Compound Name: benzyl 4-(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)pentanoate
• PubChem CID: 21271940
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: benzyl 4-(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)pentanoate
• SMILES: CC(CCC(=O)OCc1ccccc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C31H46O4/c1-20(9-14-29(34)35-19-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-17-23(32)15-16-30(22,2)27(24)18-28(33)31(25,26)3/h4-8,20,22-28,32-33H,9-19H2,1-3H3
• InChIKey: YPVJNCSIDBHSNW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(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)pentanoate?

The IUPAC name of benzyl 4-(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)pentanoate (CID 21271940) is benzyl 4-(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)pentanoate.

What is the SMILES notation for benzyl 4-(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)pentanoate?

The canonical SMILES for benzyl 4-(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)pentanoate is CC(CCC(=O)OCc1ccccc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of benzyl 4-(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)pentanoate?

The InChIKey is YPVJNCSIDBHSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-20(9-14-29(34)35-19-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-17-23(32)15-16-30(22,2)27(24)18-28(33)31(25,26)3/h4-8,20,22-28,32-33H,9-19H2,1-3H3.

What are the key properties of benzyl 4-(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)pentanoate?

benzyl 4-(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)pentanoate has a molecular weight of 482.71 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(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)pentanoate is sourced from PubChem (CID 21271940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).