2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one

C31H44N2O3 — CID 167510436

About 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one

2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 167510436) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one
• PubChem CID: 167510436
• Molecular Formula: C31H44N2O3
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.34
• IUPAC Name: 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one
• SMILES: Cc1cccc2c(=O)[nH]c(CCCC3CCC4C5C(O)CC6C[C@H](O)CCC6(C)C5CCC34C)nc12
• InChI: InChI=1S/C31H44N2O3/c1-18-6-4-8-22-28(18)32-26(33-29(22)36)9-5-7-19-10-11-23-27-24(13-15-30(19,23)2)31(3)14-12-21(34)16-20(31)17-25(27)35/h4,6,8,19-21,23-25,27,34-35H,5,7,9-17H2,1-3H3,(H,32,33,36)/t19?,20?,21-,23?,24?,25?,27?,30?,31?/m1/s1
• InChIKey: HRUYAKKDNWCPLK-DOTPGRFGSA-N
• XLogP: 5.54
• TPSA: 86.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one?

The IUPAC name of 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one (CID 167510436) is 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one.

What is the SMILES notation for 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one?

The canonical SMILES for 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CCCC3CCC4C5C(O)CC6C[C@H](O)CCC6(C)C5CCC34C)nc12.

What is the InChIKey of 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one?

The InChIKey is HRUYAKKDNWCPLK-DOTPGRFGSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-18-6-4-8-22-28(18)32-26(33-29(22)36)9-5-7-19-10-11-23-27-24(13-15-30(19,23)2)31(3)14-12-21(34)16-20(31)17-25(27)35/h4,6,8,19-21,23-25,27,34-35H,5,7,9-17H2,1-3H3,(H,32,33,36)/t19?,20?,21-,23?,24?,25?,27?,30?,31?/m1/s1.

What are the key properties of 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one?

2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 492.70 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R)-3,7-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]propyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 167510436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).