(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

C37H50O5 — CID 44568442

IUPAC(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
SMILESCC1(C)[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H50O5/c1-32(2)27-13-16-37(7)29(35(27,5)15-14-28(32)42-30(39)23-11-9-8-10-12-23)26(38)21-24-25-22-34(4,31(40)41)18-17-33(25,3)19-20-36(24,37)6/h8-12,21,25,27-29H,13-20,22H2,1-7H3,(H,40,41)/t25-,27-,28-,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyAJVSCTGOHPBYGN-YGOFOVNNSA-N
MW574.80 g/mol
LogP8.28
Rot. Bonds3

About (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

(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 (PubChem CID 44568442) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44568442
Molecular FormulaC37H50O5
Molecular Weight574.80 g/mol
Exact Mass574.37
IUPAC Name(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
SMILESCC1(C)[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H50O5/c1-32(2)27-13-16-37(7)29(35(27,5)15-14-28(32)42-30(39)23-11-9-8-10-12-23)26(38)21-24-25-22-34(4,31(40)41)18-17-33(25,3)19-20-36(24,37)6/h8-12,21,25,27-29H,13-20,22H2,1-7H3,(H,40,41)/t25-,27-,28-,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyAJVSCTGOHPBYGN-YGOFOVNNSA-N
XLogP8.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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
(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
(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
[(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
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
CID 86628805
(2R,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-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 146036895
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-prop-2-enoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 101120606
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
disodium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-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;hydride
CID 173053660
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-3-methylbutanoyl)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 143538921
potassium (E)-4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-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-enoate
CID 102215576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is AJVSCTGOHPBYGN-YGOFOVNNSA-N. The full InChI is InChI=1S/C37H50O5/c1-32(2)27-13-16-37(7)29(35(27,5)15-14-28(32)42-30(39)23-11-9-8-10-12-23)26(38)21-24-25-22-34(4,31(40)41)18-17-33(25,3)19-20-36(24,37)6/h8-12,21,25,27-29H,13-20,22H2,1-7H3,(H,40,41)/t25-,27-,28-,29+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.80 g/mol, XLogP of 8.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44568442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).