[(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

C41H58O4 — CID 138973664

IUPAC[(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
SMILESCC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H58O4/c1-35(2,3)34(44)45-31-17-18-39(8)30(36(31,4)5)16-19-41(10)32(39)29(42)24-27-28-25-38(7,33(43)26-14-12-11-13-15-26)21-20-37(28,6)22-23-40(27,41)9/h11-15,24,28,30-32H,16-23,25H2,1-10H3/t28-,30-,31-,32+,37+,38-,39-,40+,41+/m0/s1
InChIKeyFBVDZBNJMRPUMZ-YAIWUXEHSA-N
MW614.91 g/mol
LogP9.81
Rot. Bonds3

About [(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

[(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 (PubChem CID 138973664) has the molecular formula C41H58O4 and a molecular weight of 614.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138973664
Molecular FormulaC41H58O4
Molecular Weight614.91 g/mol
Exact Mass614.43
IUPAC Name[(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
SMILESCC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H58O4/c1-35(2,3)34(44)45-31-17-18-39(8)30(36(31,4)5)16-19-41(10)32(39)29(42)24-27-28-25-38(7,33(43)26-14-12-11-13-15-26)21-20-37(28,6)22-23-40(27,41)9/h11-15,24,28,30-32H,16-23,25H2,1-10H3/t28-,30-,31-,32+,37+,38-,39-,40+,41+/m0/s1
InChIKeyFBVDZBNJMRPUMZ-YAIWUXEHSA-N
XLogP9.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

(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
(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
[(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
(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
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
(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-carbonochloridoyl-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 14822358
[(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
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-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 94855514
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-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 129449318

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(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?
The InChIKey is FBVDZBNJMRPUMZ-YAIWUXEHSA-N. The full InChI is InChI=1S/C41H58O4/c1-35(2,3)34(44)45-31-17-18-39(8)30(36(31,4)5)16-19-41(10)32(39)29(42)24-27-28-25-38(7,33(43)26-14-12-11-13-15-26)21-20-37(28,6)22-23-40(27,41)9/h11-15,24,28,30-32H,16-23,25H2,1-10H3/t28-,30-,31-,32+,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 614.91 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138973664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).