methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate

C31H45NO4 — CID 143880661

IUPACmethyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)C12CCC3C(C(=O)CC4C3(C)CCC3C(C)(C)C(O)=C(C#N)CC34C)C1CC(C)(C)CC2
InChIInChI=1S/C31H45NO4/c1-27(2)12-13-31(26(35)36-7)11-8-19-24(20(31)16-27)21(33)14-23-29(19,5)10-9-22-28(3,4)25(34)18(17-32)15-30(22,23)6/h19-20,22-24,34H,8-16H2,1-7H3
InChIKeyJXACQMBNTBAMOS-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.78
Rot. Bonds1

About methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate

methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 143880661) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate
PubChem CID143880661
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Namemethyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)C12CCC3C(C(=O)CC4C3(C)CCC3C(C)(C)C(O)=C(C#N)CC34C)C1CC(C)(C)CC2
InChIInChI=1S/C31H45NO4/c1-27(2)12-13-31(26(35)36-7)11-8-19-24(20(31)16-27)21(33)14-23-29(19,5)10-9-22-28(3,4)25(34)18(17-32)15-30(22,23)6/h19-20,22-24,34H,8-16H2,1-7H3
InChIKeyJXACQMBNTBAMOS-UHFFFAOYSA-N
XLogP6.78
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58458496
(4aR,6aR,6aR,6bR,12aS,14aR,14bR)-8a-ethenyl-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-1H-picene-2-carbonitrile
CID 163617127
ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880610
(6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile
CID 143880852
11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
CID 143880604
methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 143880640
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(phenylsulfanylmethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58456529
(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 138579879
methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138653661
dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
CID 138654151

Frequently Asked Questions

What is the IUPAC name of methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate (CID 143880661) is methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate is COC(=O)C12CCC3C(C(=O)CC4C3(C)CCC3C(C)(C)C(O)=C(C#N)CC34C)C1CC(C)(C)CC2.
What is the InChIKey of methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is JXACQMBNTBAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4/c1-27(2)12-13-31(26(35)36-7)11-8-19-24(20(31)16-27)21(33)14-23-29(19,5)10-9-22-28(3,4)25(34)18(17-32)15-30(22,23)6/h19-20,22-24,34H,8-16H2,1-7H3.
What are the key properties of methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate?
methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 495.70 g/mol, XLogP of 6.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 143880661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).