[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

C33H53NO4 — CID 87104692

IUPAC[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)N(C)O)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H53NO4/c1-21(35)38-26-13-14-31(6)24(28(26,2)3)12-15-33(8)25(31)11-10-22-23-20-30(5,27(36)34(9)37)17-16-29(23,4)18-19-32(22,33)7/h10,23-26,37H,11-20H2,1-9H3/t23-,24?,25+,26-,29+,30-,31-,32+,33+/m0/s1
InChIKeyDRDYBGPPPVVGCK-CAOIZRNRSA-N
MW527.79 g/mol
LogP7.57
Rot. Bonds2

About [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 87104692) has the molecular formula C33H53NO4 and a molecular weight of 527.79 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID87104692
Molecular FormulaC33H53NO4
Molecular Weight527.79 g/mol
Exact Mass527.40
IUPAC Name[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)N(C)O)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H53NO4/c1-21(35)38-26-13-14-31(6)24(28(26,2)3)12-15-33(8)25(31)11-10-22-23-20-30(5,27(36)34(9)37)17-16-29(23,4)18-19-32(22,33)7/h10,23-26,37H,11-20H2,1-9H3/t23-,24?,25+,26-,29+,30-,31-,32+,33+/m0/s1
InChIKeyDRDYBGPPPVVGCK-CAOIZRNRSA-N
XLogP7.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate with MolForge

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Related Compounds

methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-[hydroxy(methyl)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 87104781
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
CID 162922492
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-(carboxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 67830076
[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 154790355
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 163860635
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162999315
(3R,4S,4aS,6aR,6bR,8aR,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 124827197

Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (CID 87104692) is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)N(C)O)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is DRDYBGPPPVVGCK-CAOIZRNRSA-N. The full InChI is InChI=1S/C33H53NO4/c1-21(35)38-26-13-14-31(6)24(28(26,2)3)12-15-33(8)25(31)11-10-22-23-20-30(5,27(36)34(9)37)17-16-29(23,4)18-19-32(22,33)7/h10,23-26,37H,11-20H2,1-9H3/t23-,24?,25+,26-,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 527.79 g/mol, XLogP of 7.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 87104692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).