(4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide

C31H46N2O4 — CID 163670942

IUPAC(4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide
SMILESCONC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46N2O4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)35)14-22(34)24-21-16-27(2,3)10-12-31(21,26(36)33-37-7)13-11-30(24,29)6/h15,18,20-21,23-25,35H,8-14,16H2,1-7H3,(H,33,36)/t18-,20-,21?,23+,24?,25?,28-,29+,30+,31-/m0/s1
InChIKeyJCLNHQSCSODEDN-OUHUHOCZSA-N
MW510.72 g/mol
LogP5.37
Rot. Bonds2

About (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 163670942) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide
PubChem CID163670942
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name(4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide
SMILESCONC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46N2O4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)35)14-22(34)24-21-16-27(2,3)10-12-31(21,26(36)33-37-7)13-11-30(24,29)6/h15,18,20-21,23-25,35H,8-14,16H2,1-7H3,(H,33,36)/t18-,20-,21?,23+,24?,25?,28-,29+,30+,31-/m0/s1
InChIKeyJCLNHQSCSODEDN-OUHUHOCZSA-N
XLogP5.37
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Related Compounds

(4aS,6aR,6bR,12aR)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,6a,7,8,8a,10,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide
CID 153024968
N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
CID 87200343
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
2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
CID 143880878
methyl 2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetate
CID 67434280
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 173482866
(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile
CID 170092918
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile
CID 59194169
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 134564881
methyl (1R,2R,5S,14S,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxylate
CID 90068518
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438
8a-(cyanomethylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 72530185

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide (CID 163670942) is (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide is CONC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is JCLNHQSCSODEDN-OUHUHOCZSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)35)14-22(34)24-21-16-27(2,3)10-12-31(21,26(36)33-37-7)13-11-30(24,29)6/h15,18,20-21,23-25,35H,8-14,16H2,1-7H3,(H,33,36)/t18-,20-,21?,23+,24?,25?,28-,29+,30+,31-/m0/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide?
(4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 510.72 g/mol, XLogP of 5.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 163670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).