(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid

C30H42O4 — CID 59975547

IUPAC(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C30H42O4/c1-25(2)12-14-30(24(33)34)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5)10-9-22(32)26(3,4)20(27)8-11-28(21,29)6/h9-10,16,18,20,23H,8,11-15,17H2,1-7H3,(H,33,34)/t18?,20?,23?,27-,28+,29+,30?/m0/s1
InChIKeyFQENJHAAXSFPAJ-FMCUQBMESA-N
MW466.66 g/mol
LogP6.40
Rot. Bonds1

About (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid

(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid (PubChem CID 59975547) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
PubChem CID59975547
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C30H42O4/c1-25(2)12-14-30(24(33)34)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5)10-9-22(32)26(3,4)20(27)8-11-28(21,29)6/h9-10,16,18,20,23H,8,11-15,17H2,1-7H3,(H,33,34)/t18?,20?,23?,27-,28+,29+,30?/m0/s1
InChIKeyFQENJHAAXSFPAJ-FMCUQBMESA-N
XLogP6.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-N,2,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 160974801
(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 70808130
methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 171835060
methyl (4aS,6aR,6bS,12aR,14aR,14bS)-11-fluoro-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203404
(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
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043
(6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid
CID 143680983
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 161005283
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N'-(cyclopropanecarbonyl)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbohydrazide
CID 156682164
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289

Frequently Asked Questions

What is the IUPAC name of (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid?
The IUPAC name of (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid (CID 59975547) is (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid.
What is the SMILES notation for (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid?
The canonical SMILES for (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid?
The InChIKey is FQENJHAAXSFPAJ-FMCUQBMESA-N. The full InChI is InChI=1S/C30H42O4/c1-25(2)12-14-30(24(33)34)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5)10-9-22(32)26(3,4)20(27)8-11-28(21,29)6/h9-10,16,18,20,23H,8,11-15,17H2,1-7H3,(H,33,34)/t18?,20?,23?,27-,28+,29+,30?/m0/s1.
What are the key properties of (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid?
(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid has a molecular weight of 466.66 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid is sourced from PubChem (CID 59975547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).