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

C32H51NO3 — CID 127037519

IUPAC(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
SMILESCON(C)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H51NO3/c1-27(2)16-18-32(26(35)33(8)36-9)19-17-30(6)21(22(32)20-27)10-11-24-29(5)14-13-25(34)28(3,4)23(29)12-15-31(24,30)7/h10,22-24H,11-20H2,1-9H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1
InChIKeyTXZQDNNLEZHNHX-QROXQBBHSA-N
MW497.76 g/mol
LogP7.38
Rot. Bonds2

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

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide (PubChem CID 127037519) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
PubChem CID127037519
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC Name(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
SMILESCON(C)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H51NO3/c1-27(2)16-18-32(26(35)33(8)36-9)19-17-30(6)21(22(32)20-27)10-11-24-29(5)14-13-25(34)28(3,4)23(29)12-15-31(24,30)7/h10,22-24H,11-20H2,1-9H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1
InChIKeyTXZQDNNLEZHNHX-QROXQBBHSA-N
XLogP7.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide (CID 127037519) is (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide is CON(C)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
The InChIKey is TXZQDNNLEZHNHX-QROXQBBHSA-N. The full InChI is InChI=1S/C32H51NO3/c1-27(2)16-18-32(26(35)33(8)36-9)19-17-30(6)21(22(32)20-27)10-11-24-29(5)14-13-25(34)28(3,4)23(29)12-15-31(24,30)7/h10,22-24H,11-20H2,1-9H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide has a molecular weight of 497.76 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 127037519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).