[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea

C29H44N2O — CID 69017041

IUPAC[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(NC(N)=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/t19-,20+,22?,24+,26?,28-,29+/m0/s1
InChIKeyQMRIXJXCSWHXLU-FORSVAEGSA-N
MW436.68 g/mol
LogP6.93
Rot. Bonds5

About [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea

[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea (PubChem CID 69017041) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea.

Molecular Properties

Compound Name[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
PubChem CID69017041
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(NC(N)=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/t19-,20+,22?,24+,26?,28-,29+/m0/s1
InChIKeyQMRIXJXCSWHXLU-FORSVAEGSA-N
XLogP6.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
The IUPAC name of [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea (CID 69017041) is [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea.
What is the SMILES notation for [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
The canonical SMILES for [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(NC(N)=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
The InChIKey is QMRIXJXCSWHXLU-FORSVAEGSA-N. The full InChI is InChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/t19-,20+,22?,24+,26?,28-,29+/m0/s1.
What are the key properties of [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea has a molecular weight of 436.68 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea is sourced from PubChem (CID 69017041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).