(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H40O2 — CID 45043804

IUPAC(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCOc1ccc(/C=C2/CC3(C)C4CCC5(C)CCCC5C4CC[C@H]3C(C)(C)C2=O)cc1
InChIInChI=1S/C29H40O2/c1-27(2)25-13-12-22-23-7-6-15-28(23,3)16-14-24(22)29(25,4)18-20(26(27)30)17-19-8-10-21(31-5)11-9-19/h8-11,17,22-25H,6-7,12-16,18H2,1-5H3/b20-17-/t22?,23?,24?,25-,28?,29?/m0/s1
InChIKeyWLFXSYTUYMIDAF-LTLXWMJESA-N
MW420.64 g/mol
LogP7.33
Rot. Bonds2

About (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 45043804) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID45043804
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCOc1ccc(/C=C2/CC3(C)C4CCC5(C)CCCC5C4CC[C@H]3C(C)(C)C2=O)cc1
InChIInChI=1S/C29H40O2/c1-27(2)25-13-12-22-23-7-6-15-28(23,3)16-14-24(22)29(25,4)18-20(26(27)30)17-19-8-10-21(31-5)11-9-19/h8-11,17,22-25H,6-7,12-16,18H2,1-5H3/b20-17-/t22?,23?,24?,25-,28?,29?/m0/s1
InChIKeyWLFXSYTUYMIDAF-LTLXWMJESA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 45043804) is (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is COc1ccc(/C=C2/CC3(C)C4CCC5(C)CCCC5C4CC[C@H]3C(C)(C)C2=O)cc1.
What is the InChIKey of (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WLFXSYTUYMIDAF-LTLXWMJESA-N. The full InChI is InChI=1S/C29H40O2/c1-27(2)25-13-12-22-23-7-6-15-28(23,3)16-14-24(22)29(25,4)18-20(26(27)30)17-19-8-10-21(31-5)11-9-19/h8-11,17,22-25H,6-7,12-16,18H2,1-5H3/b20-17-/t22?,23?,24?,25-,28?,29?/m0/s1.
What are the key properties of (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 420.64 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 45043804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).