3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one

C29H37NO5 — CID 123652244

IUPAC3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one
SMILESC=C1CCC2C3(C)CCC(c4cccc([N+](=O)[O-])c4)CC3CCC2(C)C1CC=C1C(=O)OCC1O
InChIInChI=1S/C29H37NO5/c1-18-7-10-26-28(2)13-11-20(19-5-4-6-22(16-19)30(33)34)15-21(28)12-14-29(26,3)24(18)9-8-23-25(31)17-35-27(23)32/h4-6,8,16,20-21,24-26,31H,1,7,9-15,17H2,2-3H3
InChIKeyLHTMBARLBGGYJL-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.10
Rot. Bonds4

About 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one

3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one (PubChem CID 123652244) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one
PubChem CID123652244
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one
SMILESC=C1CCC2C3(C)CCC(c4cccc([N+](=O)[O-])c4)CC3CCC2(C)C1CC=C1C(=O)OCC1O
InChIInChI=1S/C29H37NO5/c1-18-7-10-26-28(2)13-11-20(19-5-4-6-22(16-19)30(33)34)15-21(28)12-14-29(26,3)24(18)9-8-23-25(31)17-35-27(23)32/h4-6,8,16,20-21,24-26,31H,1,7,9-15,17H2,2-3H3
InChIKeyLHTMBARLBGGYJL-UHFFFAOYSA-N
XLogP6.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6708647
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] benzoate
CID 71625905
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 10299490
actinium;[(4E)-4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 59876499
(3Z,4R)-4-hydroxy-3-[2-[(1S,3S)-3-[(2Z)-2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 101206901
(3-nitrophenyl)cycloheptane
CID 142001294
[(2R,4R)-4-(3-nitrophenyl)oxolan-2-yl]methanamine
CID 125455119
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 162850871
(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane
CID 42604462
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate
CID 118736294

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
The IUPAC name of 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one (CID 123652244) is 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one.
What is the SMILES notation for 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
The canonical SMILES for 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one is C=C1CCC2C3(C)CCC(c4cccc([N+](=O)[O-])c4)CC3CCC2(C)C1CC=C1C(=O)OCC1O.
What is the InChIKey of 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
The InChIKey is LHTMBARLBGGYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-18-7-10-26-28(2)13-11-20(19-5-4-6-22(16-19)30(33)34)15-21(28)12-14-29(26,3)24(18)9-8-23-25(31)17-35-27(23)32/h4-6,8,16,20-21,24-26,31H,1,7,9-15,17H2,2-3H3.
What are the key properties of 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one has a molecular weight of 479.62 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 123652244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).