2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid

C38H52O5 — CID 71028634

IUPAC2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
SMILESCC1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H52O5/c1-33(2)17-18-35(5)19-20-37(7)25(26(35)22-33)21-27(39)30-36(6)15-14-29(34(3,4)28(36)13-16-38(30,37)8)43-32(42)24-12-10-9-11-23(24)31(40)41/h9-12,21,26,28-30H,13-20,22H2,1-8H3,(H,40,41)/t26-,28?,29-,30?,35+,36-,37?,38+/m0/s1
InChIKeyWLNQQBKQMBKXCK-PNKKXUOSSA-N
MW588.83 g/mol
LogP8.91
Rot. Bonds3

About 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 71028634) has the molecular formula C38H52O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
PubChem CID71028634
Molecular FormulaC38H52O5
Molecular Weight588.83 g/mol
Exact Mass588.38
IUPAC Name2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
SMILESCC1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H52O5/c1-33(2)17-18-35(5)19-20-37(7)25(26(35)22-33)21-27(39)30-36(6)15-14-29(34(3,4)28(36)13-16-38(30,37)8)43-32(42)24-12-10-9-11-23(24)31(40)41/h9-12,21,26,28-30H,13-20,22H2,1-8H3,(H,40,41)/t26-,28?,29-,30?,35+,36-,37?,38+/m0/s1
InChIKeyWLNQQBKQMBKXCK-PNKKXUOSSA-N
XLogP8.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 145109788
2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
CID 89202986
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 44568442
2-[[(2R,4aS,6aR,6aS,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]benzoic acid
CID 129449468
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] 2,2-dimethylpropanoate
CID 138973664
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855502
[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 102276844
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163030196
(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 158618913
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855516

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid (CID 71028634) is 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid is CC1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?
The InChIKey is WLNQQBKQMBKXCK-PNKKXUOSSA-N. The full InChI is InChI=1S/C38H52O5/c1-33(2)17-18-35(5)19-20-37(7)25(26(35)22-33)21-27(39)30-36(6)15-14-29(34(3,4)28(36)13-16-38(30,37)8)43-32(42)24-12-10-9-11-23(24)31(40)41/h9-12,21,26,28-30H,13-20,22H2,1-8H3,(H,40,41)/t26-,28?,29-,30?,35+,36-,37?,38+/m0/s1.
What are the key properties of 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?
2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 588.83 g/mol, XLogP of 8.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 71028634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).