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

C32H46N2O4 — CID 90234358

IUPAC(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide
SMILESCONC(=O)[C@@H]1CC(C)(C)C[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C32H46N2O4/c1-28(2)15-20-19(21(16-28)27(37)34-38-8)9-11-32(7)25(20)22(35)13-24-30(5)14-18(17-33)26(36)29(3,4)23(30)10-12-31(24,32)6/h14,19-21,23-25H,9-13,15-16H2,1-8H3,(H,34,37)/t19-,20-,21+,23-,24+,25-,30-,31+,32+/m0/s1
InChIKeyZENWMRTWXZPUJS-ALXWDVODSA-N
MW522.73 g/mol
LogP5.82
Rot. Bonds2

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

(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide (PubChem CID 90234358) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide.

Molecular Properties

Compound Name(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide
PubChem CID90234358
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide
SMILESCONC(=O)[C@@H]1CC(C)(C)C[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C32H46N2O4/c1-28(2)15-20-19(21(16-28)27(37)34-38-8)9-11-32(7)25(20)22(35)13-24-30(5)14-18(17-33)26(36)29(3,4)23(30)10-12-31(24,32)6/h14,19-21,23-25H,9-13,15-16H2,1-8H3,(H,34,37)/t19-,20-,21+,23-,24+,25-,30-,31+,32+/m0/s1
InChIKeyZENWMRTWXZPUJS-ALXWDVODSA-N
XLogP5.82
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide?
The IUPAC name of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide (CID 90234358) is (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide.
What is the SMILES notation for (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide?
The canonical SMILES for (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide is CONC(=O)[C@@H]1CC(C)(C)C[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide?
The InChIKey is ZENWMRTWXZPUJS-ALXWDVODSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-28(2)15-20-19(21(16-28)27(37)34-38-8)9-11-32(7)25(20)22(35)13-24-30(5)14-18(17-33)26(36)29(3,4)23(30)10-12-31(24,32)6/h14,19-21,23-25H,9-13,15-16H2,1-8H3,(H,34,37)/t19-,20-,21+,23-,24+,25-,30-,31+,32+/m0/s1.
What are the key properties of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide?
(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide has a molecular weight of 522.73 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide is sourced from PubChem (CID 90234358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).