11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid

C30H41NO5 — CID 144586888

IUPAC11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CCC3C4(C)CCC5C(C)(C)C(O)=C(C#N)CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C30H41NO5/c1-25(2)11-12-29(24(34)35)10-8-19-27(5)9-7-18-26(3,4)23(33)17(16-31)14-28(18,6)20(27)13-22(32)30(19,36)21(29)15-25/h13,18-19,21,33,36H,7-12,14-15H2,1-6H3,(H,34,35)
InChIKeyKGESHDKHVWMQEZ-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.72
Rot. Bonds1

About 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid

11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid (PubChem CID 144586888) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid
PubChem CID144586888
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CCC3C4(C)CCC5C(C)(C)C(O)=C(C#N)CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C30H41NO5/c1-25(2)11-12-29(24(34)35)10-8-19-27(5)9-7-18-26(3,4)23(33)17(16-31)14-28(18,6)20(27)13-22(32)30(19,36)21(29)15-25/h13,18-19,21,33,36H,7-12,14-15H2,1-6H3,(H,34,35)
InChIKeyKGESHDKHVWMQEZ-UHFFFAOYSA-N
XLogP5.72
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide
CID 90087964
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
(4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-11-cyano-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138654054
methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-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 70921155
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
(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 70964046
methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733063
(6aR,6bS,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,14b-decahydro-1H-picene-4a-carboxylic acid
CID 71556447
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
(4aS,6aS,6bR,10S,12R,12aR,14aS)-10,12-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 10322601
(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,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

Frequently Asked Questions

What is the IUPAC name of 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid (CID 144586888) is 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3C4(C)CCC5C(C)(C)C(O)=C(C#N)CC5(C)C4=CC(=O)C3(O)C2C1.
What is the InChIKey of 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid?
The InChIKey is KGESHDKHVWMQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-25(2)11-12-29(24(34)35)10-8-19-27(5)9-7-18-26(3,4)23(33)17(16-31)14-28(18,6)20(27)13-22(32)30(19,36)21(29)15-25/h13,18-19,21,33,36H,7-12,14-15H2,1-6H3,(H,34,35).
What are the key properties of 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid?
11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid has a molecular weight of 495.66 g/mol, XLogP of 5.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 144586888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).