[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea

C20H32N2O — CID 163907556

IUPAC[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(N)=O)CC[C@@H]12
InChIInChI=1S/C20H32N2O/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(22-18(21)23)20(15,2)12-10-16(14)19/h6,14-17H,3-5,7-12H2,1-2H3,(H3,21,22,23)/t14-,15-,16-,17?,19-,20-/m0/s1
InChIKeyQPHLKXQOKWAJPG-SCZYCMLPSA-N
MW316.49 g/mol
LogP4.38
Rot. Bonds1

About [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea

[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea (PubChem CID 163907556) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
PubChem CID163907556
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(N)=O)CC[C@@H]12
InChIInChI=1S/C20H32N2O/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(22-18(21)23)20(15,2)12-10-16(14)19/h6,14-17H,3-5,7-12H2,1-2H3,(H3,21,22,23)/t14-,15-,16-,17?,19-,20-/m0/s1
InChIKeyQPHLKXQOKWAJPG-SCZYCMLPSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
The IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea (CID 163907556) is [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
The canonical SMILES for [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea is C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(N)=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
The InChIKey is QPHLKXQOKWAJPG-SCZYCMLPSA-N. The full InChI is InChI=1S/C20H32N2O/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(22-18(21)23)20(15,2)12-10-16(14)19/h6,14-17H,3-5,7-12H2,1-2H3,(H3,21,22,23)/t14-,15-,16-,17?,19-,20-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea has a molecular weight of 316.49 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea is sourced from PubChem (CID 163907556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).