3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide

C29H43NO2 — CID 171785036

IUPAC3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide
SMILESCC1=C(CCC(=O)NCc2cccc(C)c2)C2CCC3C(C)(C)[C@@H](O)CC[C@]3(C)C2CC1
InChIInChI=1S/C29H43NO2/c1-19-7-6-8-21(17-19)18-30-27(32)14-11-22-20(2)9-12-24-23(22)10-13-25-28(3,4)26(31)15-16-29(24,25)5/h6-8,17,23-26,31H,9-16,18H2,1-5H3,(H,30,32)/t23?,24?,25?,26-,29+/m0/s1
InChIKeyQODMSEKHJHSDHG-AHIQAJPESA-N
MW437.67 g/mol
LogP6.33
Rot. Bonds5

About 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide

3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide (PubChem CID 171785036) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide
PubChem CID171785036
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide
SMILESCC1=C(CCC(=O)NCc2cccc(C)c2)C2CCC3C(C)(C)[C@@H](O)CC[C@]3(C)C2CC1
InChIInChI=1S/C29H43NO2/c1-19-7-6-8-21(17-19)18-30-27(32)14-11-22-20(2)9-12-24-23(22)10-13-25-28(3,4)26(31)15-16-29(24,25)5/h6-8,17,23-26,31H,9-16,18H2,1-5H3,(H,30,32)/t23?,24?,25?,26-,29+/m0/s1
InChIKeyQODMSEKHJHSDHG-AHIQAJPESA-N
XLogP6.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 11048893
3-[acetyl(cycloheptyl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113122642
N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 145495212
3-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 33280259
3-methoxy-N-[(3-methylphenyl)methyl]propanamide
CID 71248457
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
N-(4,4-difluorocyclohexyl)-3-(3-methylphenyl)propanamide
CID 121021894
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-(3-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide (CID 171785036) is 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide is CC1=C(CCC(=O)NCc2cccc(C)c2)C2CCC3C(C)(C)[C@@H](O)CC[C@]3(C)C2CC1.
What is the InChIKey of 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide?
The InChIKey is QODMSEKHJHSDHG-AHIQAJPESA-N. The full InChI is InChI=1S/C29H43NO2/c1-19-7-6-8-21(17-19)18-30-27(32)14-11-22-20(2)9-12-24-23(22)10-13-25-28(3,4)26(31)15-16-29(24,25)5/h6-8,17,23-26,31H,9-16,18H2,1-5H3,(H,30,32)/t23?,24?,25?,26-,29+/m0/s1.
What are the key properties of 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide?
3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide has a molecular weight of 437.67 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide is sourced from PubChem (CID 171785036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).