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

C31H39NO2 — CID 25231297

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC)cc3)C[C@@]21C
InChIInChI=1S/C31H39NO2/c1-5-16-31(34)17-15-28-26-13-9-22-19-24(33)12-14-25(22)29(26)27(20-30(28,31)3)21-7-10-23(11-8-21)32(4)18-6-2/h7-8,10-11,19,26-28,34H,6,9,12-15,17-18,20H2,1-4H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeyUVOYTZLUSNLFCD-PABOLRIOSA-N
MW457.66 g/mol
LogP6.19
Rot. Bonds4

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

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 25231297) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID25231297
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC)cc3)C[C@@]21C
InChIInChI=1S/C31H39NO2/c1-5-16-31(34)17-15-28-26-13-9-22-19-24(33)12-14-25(22)29(26)27(20-30(28,31)3)21-7-10-23(11-8-21)32(4)18-6-2/h7-8,10-11,19,26-28,34H,6,9,12-15,17-18,20H2,1-4H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeyUVOYTZLUSNLFCD-PABOLRIOSA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 25231297) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]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(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UVOYTZLUSNLFCD-PABOLRIOSA-N. The full InChI is InChI=1S/C31H39NO2/c1-5-16-31(34)17-15-28-26-13-9-22-19-24(33)12-14-25(22)29(26)27(20-30(28,31)3)21-7-10-23(11-8-21)32(4)18-6-2/h7-8,10-11,19,26-28,34H,6,9,12-15,17-18,20H2,1-4H3/t26-,27+,28-,30-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]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 457.66 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propyl)amino]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 25231297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).