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

C43H58N2O5 — CID 134153450

IUPAC[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](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/c1-25-17-20-43(38(48)45-31-14-10-12-29-13-11-23-44-36(29)31)22-21-41(8)30(35(43)26(25)2)15-16-34-40(7)24-32(49-27(3)46)37(50-28(4)47)39(5,6)33(40)18-19-42(34,41)9/h10-15,23,25-26,32-35,37H,16-22,24H2,1-9H3,(H,45,48)/t25-,26+,32+,33+,34-,35+,37+,40+,41-,42-,43+/m1/s1
InChIKeyAVIQWVXYECCEQD-DCMKFHCBSA-N
MW682.95 g/mol
LogP9.30
Rot. Bonds4

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

[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate (PubChem CID 134153450) has the molecular formula C43H58N2O5 and a molecular weight of 682.95 g/mol. Its IUPAC name is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
PubChem CID134153450
Molecular FormulaC43H58N2O5
Molecular Weight682.95 g/mol
Exact Mass682.43
IUPAC Name[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](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/c1-25-17-20-43(38(48)45-31-14-10-12-29-13-11-23-44-36(29)31)22-21-41(8)30(35(43)26(25)2)15-16-34-40(7)24-32(49-27(3)46)37(50-28(4)47)39(5,6)33(40)18-19-42(34,41)9/h10-15,23,25-26,32-35,37H,16-22,24H2,1-9H3,(H,45,48)/t25-,26+,32+,33+,34-,35+,37+,40+,41-,42-,43+/m1/s1
InChIKeyAVIQWVXYECCEQD-DCMKFHCBSA-N
XLogP9.30
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 ≤ 59.30
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,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
The IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate (CID 134153450) is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](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,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
The InChIKey is AVIQWVXYECCEQD-DCMKFHCBSA-N. The full InChI is InChI=1S/C43H58N2O5/c1-25-17-20-43(38(48)45-31-14-10-12-29-13-11-23-44-36(29)31)22-21-41(8)30(35(43)26(25)2)15-16-34-40(7)24-32(49-27(3)46)37(50-28(4)47)39(5,6)33(40)18-19-42(34,41)9/h10-15,23,25-26,32-35,37H,16-22,24H2,1-9H3,(H,45,48)/t25-,26+,32+,33+,34-,35+,37+,40+,41-,42-,43+/m1/s1.
What are the key properties of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate has a molecular weight of 682.95 g/mol, XLogP of 9.30, 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,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-8-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate is sourced from PubChem (CID 134153450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).