[(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

C39H55NO4 — CID 129449318

IUPAC[(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
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)NCc5ccccc5)CC[C@]4(C)CC[C@@]23C)C1(C)C
InChIInChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43)/t28-,30+,31+,32+,35+,36+,37+,38-,39+/m0/s1
InChIKeyCRTUOWVHFUZSPX-KLTATHGTSA-N
MW601.87 g/mol
LogP8.22
Rot. Bonds4

About [(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

[(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 (PubChem CID 129449318) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129449318
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)NCc5ccccc5)CC[C@]4(C)CC[C@@]23C)C1(C)C
InChIInChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43)/t28-,30+,31+,32+,35+,36+,37+,38-,39+/m0/s1
InChIKeyCRTUOWVHFUZSPX-KLTATHGTSA-N
XLogP8.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-[(2-hydroxyphenyl)carbamoyl]-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 94855483
[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-[(2-hydroxyphenyl)carbamoyl]-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 129449300
(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
[(3R,4aS,6aR,6bR,8aR,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449297
potassium 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,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]ethanesulfonate
CID 71677478
[(3R,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(pyridin-2-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855484
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)NCc5ccccc5)CC[C@]4(C)CC[C@@]23C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is CRTUOWVHFUZSPX-KLTATHGTSA-N. The full InChI is InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43)/t28-,30+,31+,32+,35+,36+,37+,38-,39+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 601.87 g/mol, XLogP of 8.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129449318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).