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

C37H51NO2 — CID 25231472

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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)CCCCCCCCC)cc3)C[C@@]21C
InChIInChI=1S/C37H51NO2/c1-5-7-8-9-10-11-12-24-38(4)29-16-13-27(14-17-29)33-26-36(3)34(21-23-37(36,40)22-6-2)32-19-15-28-25-30(39)18-20-31(28)35(32)33/h13-14,16-17,25,32-34,40H,5,7-12,15,18-21,23-24,26H2,1-4H3/t32-,33+,34-,36-,37-/m0/s1
InChIKeyWWMRNGPAVKCFBX-CVXAHBFTSA-N
MW541.82 g/mol
LogP8.53
Rot. Bonds10

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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(nonyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 25231472) has the molecular formula C37H51NO2 and a molecular weight of 541.82 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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(nonyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID25231472
Molecular FormulaC37H51NO2
Molecular Weight541.82 g/mol
Exact Mass541.39
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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)CCCCCCCCC)cc3)C[C@@]21C
InChIInChI=1S/C37H51NO2/c1-5-7-8-9-10-11-12-24-38(4)29-16-13-27(14-17-29)33-26-36(3)34(21-23-37(36,40)22-6-2)32-19-15-28-25-30(39)18-20-31(28)35(32)33/h13-14,16-17,25,32-34,40H,5,7-12,15,18-21,23-24,26H2,1-4H3/t32-,33+,34-,36-,37-/m0/s1
InChIKeyWWMRNGPAVKCFBX-CVXAHBFTSA-N
XLogP8.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 58.53
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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(nonyl)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(nonyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 25231472) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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(nonyl)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(nonyl)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)CCCCCCCCC)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WWMRNGPAVKCFBX-CVXAHBFTSA-N. The full InChI is InChI=1S/C37H51NO2/c1-5-7-8-9-10-11-12-24-38(4)29-16-13-27(14-17-29)33-26-36(3)34(21-23-37(36,40)22-6-2)32-19-15-28-25-30(39)18-20-31(28)35(32)33/h13-14,16-17,25,32-34,40H,5,7-12,15,18-21,23-24,26H2,1-4H3/t32-,33+,34-,36-,37-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(nonyl)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(nonyl)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 541.82 g/mol, XLogP of 8.53, 10 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(nonyl)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 25231472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).