(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide

C27H43NO3 — CID 70345672

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESCCCCCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO3/c1-6-7-8-15-25(2,3)28-24(30)21-11-10-19-18-9-12-22-27(5,17-14-23(29)31-22)20(18)13-16-26(19,21)4/h14,17-22H,6-13,15-16H2,1-5H3,(H,28,30)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
InChIKeyUWUKSLIWNKYRPA-YJPJVVPASA-N
MW429.65 g/mol
LogP5.80
Rot. Bonds6

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide (PubChem CID 70345672) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
PubChem CID70345672
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESCCCCCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO3/c1-6-7-8-15-25(2,3)28-24(30)21-11-10-19-18-9-12-22-27(5,17-14-23(29)31-22)20(18)13-16-26(19,21)4/h14,17-22H,6-13,15-16H2,1-5H3,(H,28,30)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
InChIKeyUWUKSLIWNKYRPA-YJPJVVPASA-N
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide (CID 70345672) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide is CCCCCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The InChIKey is UWUKSLIWNKYRPA-YJPJVVPASA-N. The full InChI is InChI=1S/C27H43NO3/c1-6-7-8-15-25(2,3)28-24(30)21-11-10-19-18-9-12-22-27(5,17-14-23(29)31-22)20(18)13-16-26(19,21)4/h14,17-22H,6-13,15-16H2,1-5H3,(H,28,30)/t18-,19-,20-,21+,22+,26-,27+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide has a molecular weight of 429.65 g/mol, XLogP of 5.80, 6 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)-9a,11a-dimethyl-N-(2-methylheptan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide is sourced from PubChem (CID 70345672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).