[(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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

C39H55NO4 — CID 94855511

IUPAC[(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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
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)Nc5ccccc5C)CC[C@@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43)/t27-,30-,31-,32-,35-,36+,37-,38+,39-/m0/s1
InChIKeyIFUYCTDUAFKKES-DMEZLLMISA-N
MW601.87 g/mol
LogP8.85
Rot. Bonds3

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

[(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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 (PubChem CID 94855511) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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.

Molecular Properties

Compound Name[(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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
PubChem CID94855511
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name[(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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
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)Nc5ccccc5C)CC[C@@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43)/t27-,30-,31-,32-,35-,36+,37-,38+,39-/m0/s1
InChIKeyIFUYCTDUAFKKES-DMEZLLMISA-N
XLogP8.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 53357931
CID 23631461
CID 23631461
CID 23631548
CID 23631548
CID 23631637
CID 23631637
CID 23631807
CID 23631807
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-anilino-5-oxopentan-2-yl]-6',6',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4,5-tetraoxane]-7-yl] acetate
CID 44560787
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(4-methylphenyl)-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 137634557
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylanilino)-2-oxoacetyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 137652883
(2-anilino-2-oxoethyl) (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145966520
[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
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[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-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 155523033
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155562221

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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?
The IUPAC name of [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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 94855511) is [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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.
What is the SMILES notation for [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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?
The canonical SMILES for [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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 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)Nc5ccccc5C)CC[C@@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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?
The InChIKey is IFUYCTDUAFKKES-DMEZLLMISA-N. The full InChI is InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43)/t27-,30-,31-,32-,35-,36+,37-,38+,39-/m0/s1.
What are the key properties of [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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?
[(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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 has a molecular weight of 601.87 g/mol, XLogP of 8.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aS,6bS,8aR,11R,12aR,14aS,14bS)-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 is sourced from PubChem (CID 94855511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).