(2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C36H51NO — CID 166625207

IUPAC(2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4ccccn4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C36H51NO/c1-24(2)12-11-13-25(3)28-17-19-35(7)29(28)15-16-31-34(6)23-26(22-27-14-9-10-21-37-27)32(38)33(4,5)30(34)18-20-36(31,35)8/h9-10,12-14,21-22,28-31H,11,15-20,23H2,1-8H3/b25-13-,26-22-/t28-,29-,30+,31-,34+,35-,36-/m1/s1
InChIKeyJRJHWNDAJDKSKO-DEHBROHBSA-N
MW513.81 g/mol
LogP9.63
Rot. Bonds4

About (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 166625207) has the molecular formula C36H51NO and a molecular weight of 513.81 g/mol. Its IUPAC name is (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID166625207
Molecular FormulaC36H51NO
Molecular Weight513.81 g/mol
Exact Mass513.40
IUPAC Name(2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4ccccn4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C36H51NO/c1-24(2)12-11-13-25(3)28-17-19-35(7)29(28)15-16-31-34(6)23-26(22-27-14-9-10-21-37-27)32(38)33(4,5)30(34)18-20-36(31,35)8/h9-10,12-14,21-22,28-31H,11,15-20,23H2,1-8H3/b25-13-,26-22-/t28-,29-,30+,31-,34+,35-,36-/m1/s1
InChIKeyJRJHWNDAJDKSKO-DEHBROHBSA-N
XLogP9.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 166625207) is (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4ccccn4)C(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JRJHWNDAJDKSKO-DEHBROHBSA-N. The full InChI is InChI=1S/C36H51NO/c1-24(2)12-11-13-25(3)28-17-19-35(7)29(28)15-16-31-34(6)23-26(22-27-14-9-10-21-37-27)32(38)33(4,5)30(34)18-20-36(31,35)8/h9-10,12-14,21-22,28-31H,11,15-20,23H2,1-8H3/b25-13-,26-22-/t28-,29-,30+,31-,34+,35-,36-/m1/s1.
What are the key properties of (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 513.81 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-(pyridin-2-ylmethylidene)-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166625207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).