1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea

C32H40N2O3 — CID 163507149

About 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea

1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea (PubChem CID 163507149) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea
• PubChem CID: 163507149
• Molecular Formula: C32H40N2O3
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.30
• IUPAC Name: 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea
• SMILES: C=CCNC(=O)NC/C=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(C)O)C3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C32H40N2O3/c1-4-17-33-30(36)34-18-5-6-21-7-9-22(10-8-21)27-20-31(2)28(15-16-32(31,3)37)26-13-11-23-19-24(35)12-14-25(23)29(26)27/h4-10,19,26-28,37H,1,11-18,20H2,2-3H3,(H2,33,34,36)/b6-5+/t26?,27-,28?,31+,32+/m1/s1
• InChIKey: CZMRYWOKDQDELR-IUAFTXGTSA-N
• XLogP: 5.84
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
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 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea?

The IUPAC name of 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea (CID 163507149) is 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea.

What is the SMILES notation for 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea?

The canonical SMILES for 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea is C=CCNC(=O)NC/C=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(C)O)C3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea?

The InChIKey is CZMRYWOKDQDELR-IUAFTXGTSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-4-17-33-30(36)34-18-5-6-21-7-9-22(10-8-21)27-20-31(2)28(15-16-32(31,3)37)26-13-11-23-19-24(35)12-14-25(23)29(26)27/h4-10,19,26-28,37H,1,11-18,20H2,2-3H3,(H2,33,34,36)/b6-5+/t26?,27-,28?,31+,32+/m1/s1.

What are the key properties of 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea?

1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea has a molecular weight of 500.68 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea is sourced from PubChem (CID 163507149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).