2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C30H47NO2 — CID 77186269

IUPAC2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C(N)=O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCCC(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C30H47NO2/c1-25(2)10-8-11-28(5)22(25)9-12-30(7)23(28)21(32)17-19-20-18-27(4,24(31)33)14-13-26(20,3)15-16-29(19,30)6/h17,20,22-23H,8-16,18H2,1-7H3,(H2,31,33)
InChIKeyCTKYAVRLTAJDEK-UHFFFAOYSA-N
MW453.71 g/mol
LogP6.84
Rot. Bonds1

About 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 77186269) has the molecular formula C30H47NO2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID77186269
Molecular FormulaC30H47NO2
Molecular Weight453.71 g/mol
Exact Mass453.36
IUPAC Name2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C(N)=O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCCC(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C30H47NO2/c1-25(2)10-8-11-28(5)22(25)9-12-30(7)23(28)21(32)17-19-20-18-27(4,24(31)33)14-13-26(20,3)15-16-29(19,30)6/h17,20,22-23H,8-16,18H2,1-7H3,(H2,31,33)
InChIKeyCTKYAVRLTAJDEK-UHFFFAOYSA-N
XLogP6.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Related Compounds

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(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87282643
[[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
CID 91131217
[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
CID 90782369
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 91186081
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 90736915
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 139485016
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate
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(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 77186269) is 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC1(C(N)=O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCCC(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is CTKYAVRLTAJDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO2/c1-25(2)10-8-11-28(5)22(25)9-12-30(7)23(28)21(32)17-19-20-18-27(4,24(31)33)14-13-26(20,3)15-16-29(19,30)6/h17,20,22-23H,8-16,18H2,1-7H3,(H2,31,33).
What are the key properties of 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 453.71 g/mol, XLogP of 6.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 77186269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).