(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H41NO3 — CID 134415610

IUPAC(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C31H41NO3/c1-29-16-13-24(33)19-22(29)9-12-25-27-14-17-31(34,15-6-18-35-5)30(27,2)20-26(28(25)29)21-7-10-23(11-8-21)32(3)4/h7-8,10-11,19,25-28,34H,9,12-14,16-18,20H2,1-5H3/t25-,26+,27-,28+,29-,30-,31-/m0/s1
InChIKeyNAGHPXVIWRQPIX-BLZQOCCISA-N
MW475.67 g/mol
LogP5.36
Rot. Bonds3

About (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 134415610) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID134415610
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC Name(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C31H41NO3/c1-29-16-13-24(33)19-22(29)9-12-25-27-14-17-31(34,15-6-18-35-5)30(27,2)20-26(28(25)29)21-7-10-23(11-8-21)32(3)4/h7-8,10-11,19,25-28,34H,9,12-14,16-18,20H2,1-5H3/t25-,26+,27-,28+,29-,30-,31-/m0/s1
InChIKeyNAGHPXVIWRQPIX-BLZQOCCISA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10R,11S,13S,14S,17S)-17-(2-cyclopropylethynyl)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295279
11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342837
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295332
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(1S,9S,11S,12S,15S,16S)-5-(dimethylamino)-12-hydroxy-11-methyl-12-prop-1-ynyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67901625
(8S,10R,13S)-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145342869
(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783915
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(1S,9S,11S,12S,15S,16S)-5-(diethylamino)-12-hydroxy-11-methyl-12-prop-1-ynyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67902018
(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 14536882

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 134415610) is (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is COCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NAGHPXVIWRQPIX-BLZQOCCISA-N. The full InChI is InChI=1S/C31H41NO3/c1-29-16-13-24(33)19-22(29)9-12-25-27-14-17-31(34,15-6-18-35-5)30(27,2)20-26(28(25)29)21-7-10-23(11-8-21)32(3)4/h7-8,10-11,19,25-28,34H,9,12-14,16-18,20H2,1-5H3/t25-,26+,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 475.67 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134415610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).