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

C38H54O2 — CID 169409091

IUPAC(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1cccc(/C=C2/C[C@]3(C)[C@H]4CC[C@@H]5[C@@H](/C(C)=C\CC=C(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)c1
InChIInChI=1S/C38H54O2/c1-25(2)12-10-13-26(3)30-18-20-37(7)31(30)16-17-33-36(6)24-28(22-27-14-11-15-29(23-27)40-9)34(39)35(4,5)32(36)19-21-38(33,37)8/h11-15,22-23,30-33H,10,16-21,24H2,1-9H3/b26-13-,28-22-/t30-,31-,32+,33-,36+,37-,38-/m1/s1
InChIKeyZCJKENVLJNQRBS-CDMMCAGZSA-N
MW542.85 g/mol
LogP10.25
Rot. Bonds5

About (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 169409091) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID169409091
Molecular FormulaC38H54O2
Molecular Weight542.85 g/mol
Exact Mass542.41
IUPAC Name(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1cccc(/C=C2/C[C@]3(C)[C@H]4CC[C@@H]5[C@@H](/C(C)=C\CC=C(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)c1
InChIInChI=1S/C38H54O2/c1-25(2)12-10-13-26(3)30-18-20-37(7)31(30)16-17-33-36(6)24-28(22-27-14-11-15-29(23-27)40-9)34(39)35(4,5)32(36)19-21-38(33,37)8/h11-15,22-23,30-33H,10,16-21,24H2,1-9H3/b26-13-,28-22-/t30-,31-,32+,33-,36+,37-,38-/m1/s1
InChIKeyZCJKENVLJNQRBS-CDMMCAGZSA-N
XLogP10.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 510.25
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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 169409091) is (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is COc1cccc(/C=C2/C[C@]3(C)[C@H]4CC[C@@H]5[C@@H](/C(C)=C\CC=C(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)c1.
What is the InChIKey of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZCJKENVLJNQRBS-CDMMCAGZSA-N. The full InChI is InChI=1S/C38H54O2/c1-25(2)12-10-13-26(3)30-18-20-37(7)31(30)16-17-33-36(6)24-28(22-27-14-11-15-29(23-27)40-9)34(39)35(4,5)32(36)19-21-38(33,37)8/h11-15,22-23,30-33H,10,16-21,24H2,1-9H3/b26-13-,28-22-/t30-,31-,32+,33-,36+,37-,38-/m1/s1.
What are the key properties of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 542.85 g/mol, XLogP of 10.25, 5 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)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 169409091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).