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

C43H58N2O5 — CID 134138417

IUPAC[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-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)Nc5cccc6cccnc56)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C43H58N2O5/c1-26(46)49-32-25-40(7)33(39(5,6)36(32)50-27(2)47)17-18-42(9)34(40)16-15-29-30-24-38(3,4)19-21-43(30,22-20-41(29,42)8)37(48)45-31-14-10-12-28-13-11-23-44-35(28)31/h10-15,23,30,32-34,36H,16-22,24-25H2,1-9H3,(H,45,48)/t30-,32-,33-,34+,36-,40-,41+,42+,43-/m0/s1
InChIKeyWPIVQECMXBTASW-WWUDGCEYSA-N
MW682.95 g/mol
LogP9.45
Rot. Bonds4

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

[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (PubChem CID 134138417) has the molecular formula C43H58N2O5 and a molecular weight of 682.95 g/mol. Its IUPAC name is [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
PubChem CID134138417
Molecular FormulaC43H58N2O5
Molecular Weight682.95 g/mol
Exact Mass682.43
IUPAC Name[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-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)Nc5cccc6cccnc56)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C43H58N2O5/c1-26(46)49-32-25-40(7)33(39(5,6)36(32)50-27(2)47)17-18-42(9)34(40)16-15-29-30-24-38(3,4)19-21-43(30,22-20-41(29,42)8)37(48)45-31-14-10-12-28-13-11-23-44-35(28)31/h10-15,23,30,32-34,36H,16-22,24-25H2,1-9H3,(H,45,48)/t30-,32-,33-,34+,36-,40-,41+,42+,43-/m0/s1
InChIKeyWPIVQECMXBTASW-WWUDGCEYSA-N
XLogP9.45
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-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 [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (CID 134138417) is [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-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)Nc5cccc6cccnc56)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The InChIKey is WPIVQECMXBTASW-WWUDGCEYSA-N. The full InChI is InChI=1S/C43H58N2O5/c1-26(46)49-32-25-40(7)33(39(5,6)36(32)50-27(2)47)17-18-42(9)34(40)16-15-29-30-24-38(3,4)19-21-43(30,22-20-41(29,42)8)37(48)45-31-14-10-12-28-13-11-23-44-35(28)31/h10-15,23,30,32-34,36H,16-22,24-25H2,1-9H3,(H,45,48)/t30-,32-,33-,34+,36-,40-,41+,42+,43-/m0/s1.
What are the key properties of [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate has a molecular weight of 682.95 g/mol, XLogP of 9.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate is sourced from PubChem (CID 134138417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).