2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

C35H54O6 — CID 174062079

IUPAC2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
SMILESC/C(C(=O)C1CCC2(C)C(CCC3(C)C4CCC5(C(=O)O)CCC(C)CC5C4=CCC32)C1(C)C)=C(/O)C(O)C(C)O
InChIInChI=1S/C35H54O6/c1-19-10-16-35(31(40)41)17-12-23-22(25(35)18-19)8-9-27-33(23,6)15-13-26-32(4,5)24(11-14-34(26,27)7)28(37)20(2)29(38)30(39)21(3)36/h8,19,21,23-27,30,36,38-39H,9-18H2,1-7H3,(H,40,41)/b29-20-
InChIKeyMHRDSROGVKMAQX-BRPDVVIDSA-N
MW570.81 g/mol
LogP6.85
Rot. Bonds5

About 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 174062079) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID174062079
Molecular FormulaC35H54O6
Molecular Weight570.81 g/mol
Exact Mass570.39
IUPAC Name2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
SMILESC/C(C(=O)C1CCC2(C)C(CCC3(C)C4CCC5(C(=O)O)CCC(C)CC5C4=CCC32)C1(C)C)=C(/O)C(O)C(C)O
InChIInChI=1S/C35H54O6/c1-19-10-16-35(31(40)41)17-12-23-22(25(35)18-19)8-9-27-33(23,6)15-13-26-32(4,5)24(11-14-34(26,27)7)28(37)20(2)29(38)30(39)21(3)36/h8,19,21,23-27,30,36,38-39H,9-18H2,1-7H3,(H,40,41)/b29-20-
InChIKeyMHRDSROGVKMAQX-BRPDVVIDSA-N
XLogP6.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

methyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 123887380
prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 144908720
(10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142492675
(14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane
CID 145052176
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162928990
9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 169213670
(4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 139407039
3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
CID 163067191
10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 155378531
2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
CID 143713714
(4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 118328204
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278

Frequently Asked Questions

What is the IUPAC name of 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
The IUPAC name of 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (CID 174062079) is 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
The canonical SMILES for 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is C/C(C(=O)C1CCC2(C)C(CCC3(C)C4CCC5(C(=O)O)CCC(C)CC5C4=CCC32)C1(C)C)=C(/O)C(O)C(C)O.
What is the InChIKey of 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
The InChIKey is MHRDSROGVKMAQX-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H54O6/c1-19-10-16-35(31(40)41)17-12-23-22(25(35)18-19)8-9-27-33(23,6)15-13-26-32(4,5)24(11-14-34(26,27)7)28(37)20(2)29(38)30(39)21(3)36/h8,19,21,23-27,30,36,38-39H,9-18H2,1-7H3,(H,40,41)/b29-20-.
What are the key properties of 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 570.81 g/mol, XLogP of 6.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 174062079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).