[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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

C38H51Cl2NO4 — CID 129449172

IUPAC[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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
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)Nc5ccc(Cl)c(Cl)c5)CC[C@]4(C)CC[C@@]23C)C1(C)C
InChIInChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44)/t25-,29+,30+,31+,34+,35+,36+,37-,38+/m0/s1
InChIKeyPLKPXXCSANEZSA-PJFBTCBSSA-N
MW656.74 g/mol
LogP9.84
Rot. Bonds3

About [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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

[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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 (PubChem CID 129449172) has the molecular formula C38H51Cl2NO4 and a molecular weight of 656.74 g/mol. Its IUPAC name is [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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.

Molecular Properties

Compound Name[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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
PubChem CID129449172
Molecular FormulaC38H51Cl2NO4
Molecular Weight656.74 g/mol
Exact Mass655.32
IUPAC Name[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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
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)Nc5ccc(Cl)c(Cl)c5)CC[C@]4(C)CC[C@@]23C)C1(C)C
InChIInChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44)/t25-,29+,30+,31+,34+,35+,36+,37-,38+/m0/s1
InChIKeyPLKPXXCSANEZSA-PJFBTCBSSA-N
XLogP9.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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 with MolForge

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Related Compounds

4-[[(2R,4aS,6aR,6aR,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]-N-hydroxybenzeneamine oxide
CID 163126913
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]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 163126908
[(3R,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[3-[hydroxy(oxido)amino]phenyl]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 163153105
[(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
[(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
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-(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
[(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
[(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,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449600
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[[2-[hydroxy(oxido)amino]phenyl]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 163175522

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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?
The IUPAC name of [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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 129449172) is [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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.
What is the SMILES notation for [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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?
The canonical SMILES for [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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 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)Nc5ccc(Cl)c(Cl)c5)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-[(3,4-dichlorophenyl)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?
The InChIKey is PLKPXXCSANEZSA-PJFBTCBSSA-N. The full InChI is InChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44)/t25-,29+,30+,31+,34+,35+,36+,37-,38+/m0/s1.
What are the key properties of [(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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?
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)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 has a molecular weight of 656.74 g/mol, XLogP of 9.84, 3 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-[(3,4-dichlorophenyl)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 is sourced from PubChem (CID 129449172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).