(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide

C28H39NO3 — CID 174704730

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(C=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C28H39NO3/c1-17-13-18(2)15-19(14-17)29-26(31)24-7-6-22-21-5-8-25-28(4,11-9-20(16-30)32-25)23(21)10-12-27(22,24)3/h13-16,20-25H,5-12H2,1-4H3,(H,29,31)/t20?,21-,22-,23-,24+,25+,27-,28+/m0/s1
InChIKeyKSGHSCWMLIPRPK-NNZTXABFSA-N
MW437.62 g/mol
LogP5.85
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide (PubChem CID 174704730) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide
PubChem CID174704730
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(C=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C28H39NO3/c1-17-13-18(2)15-19(14-17)29-26(31)24-7-6-22-21-5-8-25-28(4,11-9-20(16-30)32-25)23(21)10-12-27(22,24)3/h13-16,20-25H,5-12H2,1-4H3,(H,29,31)/t20?,21-,22-,23-,24+,25+,27-,28+/m0/s1
InChIKeyKSGHSCWMLIPRPK-NNZTXABFSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide (CID 174704730) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide is Cc1cc(C)cc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(C=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide?
The InChIKey is KSGHSCWMLIPRPK-NNZTXABFSA-N. The full InChI is InChI=1S/C28H39NO3/c1-17-13-18(2)15-19(14-17)29-26(31)24-7-6-22-21-5-8-25-28(4,11-9-20(16-30)32-25)23(21)10-12-27(22,24)3/h13-16,20-25H,5-12H2,1-4H3,(H,29,31)/t20?,21-,22-,23-,24+,25+,27-,28+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide has a molecular weight of 437.62 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(3,5-dimethylphenyl)-7-formyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromene-1-carboxamide is sourced from PubChem (CID 174704730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).