(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide

C34H55NO2 — CID 10553724

IUPAC(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCCCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C34H55NO2/c1-9-10-21-35-28(37)31(5)18-17-30(4)19-20-33(7)23(24(30)22-31)11-12-26-32(6)15-14-27(36)29(2,3)25(32)13-16-34(26,33)8/h11,24-26H,9-10,12-22H2,1-8H3,(H,35,37)/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1
InChIKeyXPPXHWNYUFYKQS-BVRPFHMCSA-N
MW509.82 g/mol
LogP8.27
Rot. Bonds4

About (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide

(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 10553724) has the molecular formula C34H55NO2 and a molecular weight of 509.82 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID10553724
Molecular FormulaC34H55NO2
Molecular Weight509.82 g/mol
Exact Mass509.42
IUPAC Name(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCCCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C34H55NO2/c1-9-10-21-35-28(37)31(5)18-17-30(4)19-20-33(7)23(24(30)22-31)11-12-26-32(6)15-14-27(36)29(2,3)25(32)13-16-34(26,33)8/h11,24-26H,9-10,12-22H2,1-8H3,(H,35,37)/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1
InChIKeyXPPXHWNYUFYKQS-BVRPFHMCSA-N
XLogP8.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide (CID 10553724) is (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide is CCCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is XPPXHWNYUFYKQS-BVRPFHMCSA-N. The full InChI is InChI=1S/C34H55NO2/c1-9-10-21-35-28(37)31(5)18-17-30(4)19-20-33(7)23(24(30)22-31)11-12-26-32(6)15-14-27(36)29(2,3)25(32)13-16-34(26,33)8/h11,24-26H,9-10,12-22H2,1-8H3,(H,35,37)/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1.
What are the key properties of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 509.82 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 10553724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).