propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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

C33H52N2O3 — CID 141065778

About propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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

propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 141065778) has the molecular formula C33H52N2O3 and a molecular weight of 524.79 g/mol. Its IUPAC name is propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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: propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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: 141065778
• Molecular Formula: C33H52N2O3
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.40
• IUPAC Name: propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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: CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Oc5ccc(N)cc5N)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H52N2O3/c1-5-18-37-31(36)13-6-21(2)26-10-11-27-25-9-7-22-19-24(38-30-12-8-23(34)20-29(30)35)14-16-32(22,3)28(25)15-17-33(26,27)4/h8,12,20-22,24-28H,5-7,9-11,13-19,34-35H2,1-4H3/t21-,22?,24?,25+,26-,27+,28+,32+,33-/m1/s1
• InChIKey: BCWSBGCVNUILGB-DRHFEWTFSA-N
• XLogP: 7.63
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 141065778) is propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Oc5ccc(N)cc5N)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 BCWSBGCVNUILGB-DRHFEWTFSA-N. The full InChI is InChI=1S/C33H52N2O3/c1-5-18-37-31(36)13-6-21(2)26-10-11-27-25-9-7-22-19-24(38-30-12-8-23(34)20-29(30)35)14-16-32(22,3)28(25)15-17-33(26,27)4/h8,12,20-22,24-28H,5-7,9-11,13-19,34-35H2,1-4H3/t21-,22?,24?,25+,26-,27+,28+,32+,33-/m1/s1.

What are the key properties of propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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?

propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 524.79 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-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 141065778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).