(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

C30H44O3 — CID 71556447

IUPAC(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
SMILESCC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C30H44O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21H,10-18H2,1-7H3,(H,32,33)/t20?,21-,27-,28+,29+,30?/m0/s1
InChIKeyTXUPJCVPEGVTHF-DGICZGJWSA-N
MW452.68 g/mol
LogP7.36
Rot. Bonds1

About (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

(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 (PubChem CID 71556447) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71556447
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(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
SMILESCC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C30H44O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21H,10-18H2,1-7H3,(H,32,33)/t20?,21-,27-,28+,29+,30?/m0/s1
InChIKeyTXUPJCVPEGVTHF-DGICZGJWSA-N
XLogP7.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
CID 22297572
methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898
(2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 163676868
(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
CID 21084650
(4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one
CID 90087968
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol
CID 90890724
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylbutanoic acid
CID 45482026
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-3,5,10-triol
CID 162977823
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1.
What is the InChIKey of (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?
The InChIKey is TXUPJCVPEGVTHF-DGICZGJWSA-N. The full InChI is InChI=1S/C30H44O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21H,10-18H2,1-7H3,(H,32,33)/t20?,21-,27-,28+,29+,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.68 g/mol, XLogP of 7.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71556447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).