[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C34H56N2O3 — CID 132527538

IUPAC[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)[C@H]3CC=C4[C@H]5[C@H](C)[C@@H](C)CC[C@]5(C(=O)NCCN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C34H56N2O3/c1-21-11-16-34(29(38)36-20-19-35)18-17-32(7)24(28(34)22(21)2)9-10-26-31(6)14-13-27(39-23(3)37)30(4,5)25(31)12-15-33(26,32)8/h9,21-22,25-28H,10-20,35H2,1-8H3,(H,36,38)/t21-,22+,25-,26+,27?,28+,31-,32+,33+,34-/m0/s1
InChIKeyHGLDZVONEAYGCZ-LDOJPIMLSA-N
MW540.83 g/mol
LogP6.65
Rot. Bonds4

About [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 132527538) has the molecular formula C34H56N2O3 and a molecular weight of 540.83 g/mol. Its IUPAC name is [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID132527538
Molecular FormulaC34H56N2O3
Molecular Weight540.83 g/mol
Exact Mass540.43
IUPAC Name[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)[C@H]3CC=C4[C@H]5[C@H](C)[C@@H](C)CC[C@]5(C(=O)NCCN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C34H56N2O3/c1-21-11-16-34(29(38)36-20-19-35)18-17-32(7)24(28(34)22(21)2)9-10-26-31(6)14-13-27(39-23(3)37)30(4,5)25(31)12-15-33(26,32)8/h9,21-22,25-28H,10-20,35H2,1-8H3,(H,36,38)/t21-,22+,25-,26+,27?,28+,31-,32+,33+,34-/m0/s1
InChIKeyHGLDZVONEAYGCZ-LDOJPIMLSA-N
XLogP6.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate with MolForge

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Related Compounds

2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]ethyl acetate
CID 44564499
methyl (1S,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 15917992
(1S,2S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162889343
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 53330093
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxyacetyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 102034242
[(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
[(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
[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 168679858
[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162953233
[(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate
CID 86288838
dimethyl 10-acetyloxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate
CID 605534

Frequently Asked Questions

What is the IUPAC name of [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 132527538) is [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)OC1CC[C@]2(C)[C@H]3CC=C4[C@H]5[C@H](C)[C@@H](C)CC[C@]5(C(=O)NCCN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The InChIKey is HGLDZVONEAYGCZ-LDOJPIMLSA-N. The full InChI is InChI=1S/C34H56N2O3/c1-21-11-16-34(29(38)36-20-19-35)18-17-32(7)24(28(34)22(21)2)9-10-26-31(6)14-13-27(39-23(3)37)30(4,5)25(31)12-15-33(26,32)8/h9,21-22,25-28H,10-20,35H2,1-8H3,(H,36,38)/t21-,22+,25-,26+,27?,28+,31-,32+,33+,34-/m0/s1.
What are the key properties of [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 540.83 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 132527538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).