(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H35NO — CID 11990261

IUPAC(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C
InChIInChI=1S/C29H35NO/c1-5-15-28(2)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-29(26,28)3)19-6-9-21(30-4)10-7-19/h6-7,9-10,17,24-26,30H,8,11-14,16,18H2,1-4H3/t24?,25-,26?,28-,29+/m1/s1
InChIKeyOAJAPXKKXZAZSQ-FXFDHLSYSA-N
MW413.61 g/mol
LogP6.66
Rot. Bonds2

About (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 11990261) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID11990261
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Name(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C
InChIInChI=1S/C29H35NO/c1-5-15-28(2)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-29(26,28)3)19-6-9-21(30-4)10-7-19/h6-7,9-10,17,24-26,30H,8,11-14,16,18H2,1-4H3/t24?,25-,26?,28-,29+/m1/s1
InChIKeyOAJAPXKKXZAZSQ-FXFDHLSYSA-N
XLogP6.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 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 (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 11990261) is (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C.
What is the InChIKey of (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OAJAPXKKXZAZSQ-FXFDHLSYSA-N. The full InChI is InChI=1S/C29H35NO/c1-5-15-28(2)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-29(26,28)3)19-6-9-21(30-4)10-7-19/h6-7,9-10,17,24-26,30H,8,11-14,16,18H2,1-4H3/t24?,25-,26?,28-,29+/m1/s1.
What are the key properties of (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 413.61 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11990261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).