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

C42H61NO5 — CID 155512670

IUPAC[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C42H61NO5/c1-27(44)47-32-26-39(7)33(38(5,6)35(32)48-28(2)45)17-19-41(9)34(39)16-15-30-31-25-37(3,4)20-22-42(31,23-21-40(30,41)8)36(46)43-24-18-29-13-11-10-12-14-29/h10-15,31-35H,16-26H2,1-9H3,(H,43,46)/t31-,32+,33-,34+,35-,39-,40+,41+,42-/m0/s1
InChIKeyQUTUAMKTEZOXJD-DARIJYBNSA-N
MW659.95 g/mol
LogP8.62
Rot. Bonds6

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

[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (PubChem CID 155512670) has the molecular formula C42H61NO5 and a molecular weight of 659.95 g/mol. Its IUPAC name is [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
PubChem CID155512670
Molecular FormulaC42H61NO5
Molecular Weight659.95 g/mol
Exact Mass659.45
IUPAC Name[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C42H61NO5/c1-27(44)47-32-26-39(7)33(38(5,6)35(32)48-28(2)45)17-19-41(9)34(39)16-15-30-31-25-37(3,4)20-22-42(31,23-21-40(30,41)8)36(46)43-24-18-29-13-11-10-12-14-29/h10-15,31-35H,16-26H2,1-9H3,(H,43,46)/t31-,32+,33-,34+,35-,39-,40+,41+,42-/m0/s1
InChIKeyQUTUAMKTEZOXJD-DARIJYBNSA-N
XLogP8.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The IUPAC name of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (CID 155512670) is [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The canonical SMILES for [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The InChIKey is QUTUAMKTEZOXJD-DARIJYBNSA-N. The full InChI is InChI=1S/C42H61NO5/c1-27(44)47-32-26-39(7)33(38(5,6)35(32)48-28(2)45)17-19-41(9)34(39)16-15-30-31-25-37(3,4)20-22-42(31,23-21-40(30,41)8)36(46)43-24-18-29-13-11-10-12-14-29/h10-15,31-35H,16-26H2,1-9H3,(H,43,46)/t31-,32+,33-,34+,35-,39-,40+,41+,42-/m0/s1.
What are the key properties of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate has a molecular weight of 659.95 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-phenylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate is sourced from PubChem (CID 155512670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).