(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide

C36H57NO2 — CID 127031581

IUPAC(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C36H57NO2/c1-31(2)19-21-36(30(39)37-24-11-9-8-10-12-24)22-20-34(6)25(26(36)23-31)13-14-28-33(5)17-16-29(38)32(3,4)27(33)15-18-35(28,34)7/h23-25,27-28H,8-22H2,1-7H3,(H,37,39)/t25-,27+,28-,33+,34-,35-,36+/m1/s1
InChIKeyRIRQZJVPSPDAQB-MYRVBJLKSA-N
MW535.86 g/mol
LogP8.81
Rot. Bonds2

About (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide

(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide (PubChem CID 127031581) has the molecular formula C36H57NO2 and a molecular weight of 535.86 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide
PubChem CID127031581
Molecular FormulaC36H57NO2
Molecular Weight535.86 g/mol
Exact Mass535.44
IUPAC Name(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C36H57NO2/c1-31(2)19-21-36(30(39)37-24-11-9-8-10-12-24)22-20-34(6)25(26(36)23-31)13-14-28-33(5)17-16-29(38)32(3,4)27(33)15-18-35(28,34)7/h23-25,27-28H,8-22H2,1-7H3,(H,37,39)/t25-,27+,28-,33+,34-,35-,36+/m1/s1
InChIKeyRIRQZJVPSPDAQB-MYRVBJLKSA-N
XLogP8.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide (CID 127031581) is (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide?
The InChIKey is RIRQZJVPSPDAQB-MYRVBJLKSA-N. The full InChI is InChI=1S/C36H57NO2/c1-31(2)19-21-36(30(39)37-24-11-9-8-10-12-24)22-20-34(6)25(26(36)23-31)13-14-28-33(5)17-16-29(38)32(3,4)27(33)15-18-35(28,34)7/h23-25,27-28H,8-22H2,1-7H3,(H,37,39)/t25-,27+,28-,33+,34-,35-,36+/m1/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide?
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide has a molecular weight of 535.86 g/mol, XLogP of 8.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide is sourced from PubChem (CID 127031581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).