(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide

C32H43N3O4 — CID 138568102

IUPAC(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
SMILESC/C(=N\O)NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H43N3O4/c1-18-21-8-9-30(6)24(29(21,5)15-20(17-33)26(18)37)14-23(36)25-22-16-28(3,4)10-12-32(22,13-11-31(25,30)7)27(38)34-19(2)35-39/h14-15,18,21-22,25,39H,8-13,16H2,1-7H3,(H,34,35,38)/t18?,21-,22+,25?,29-,30+,31+,32-/m0/s1
InChIKeyUMQIJXGEXBJNMT-MGZQSAOGSA-N
MW533.71 g/mol
LogP5.74
Rot. Bonds1

About (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide

(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide (PubChem CID 138568102) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
PubChem CID138568102
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Name(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
SMILESC/C(=N\O)NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H43N3O4/c1-18-21-8-9-30(6)24(29(21,5)15-20(17-33)26(18)37)14-23(36)25-22-16-28(3,4)10-12-32(22,13-11-31(25,30)7)27(38)34-19(2)35-39/h14-15,18,21-22,25,39H,8-13,16H2,1-7H3,(H,34,35,38)/t18?,21-,22+,25?,29-,30+,31+,32-/m0/s1
InChIKeyUMQIJXGEXBJNMT-MGZQSAOGSA-N
XLogP5.74
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide with MolForge

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Related Compounds

11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 77137564
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
(4aS,6aR,6bS,8aS,9S,12aR,14aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 144797077
1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
CID 166849040
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389
N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide
CID 77137402
methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138654150
(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546195
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-N-(oxetan-3-yl)propanamide
CID 66546388
(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546934
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate
CID 88949033

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide (CID 138568102) is (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide is C/C(=N\O)NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?
The InChIKey is UMQIJXGEXBJNMT-MGZQSAOGSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-18-21-8-9-30(6)24(29(21,5)15-20(17-33)26(18)37)14-23(36)25-22-16-28(3,4)10-12-32(22,13-11-31(25,30)7)27(38)34-19(2)35-39/h14-15,18,21-22,25,39H,8-13,16H2,1-7H3,(H,34,35,38)/t18?,21-,22+,25?,29-,30+,31+,32-/m0/s1.
What are the key properties of (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide?
(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide has a molecular weight of 533.71 g/mol, XLogP of 5.74, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 138568102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).