[(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C45H59NO15 — CID 91267149

About [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 91267149) has the molecular formula C45H59NO15 and a molecular weight of 853.96 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 91267149
• Molecular Formula: C45H59NO15
• Molecular Weight: 853.96 g/mol
• Exact Mass: 853.39
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CC(=O)OC1=C2C(C)C(OC(=O)[C@H](O)C(NC(=O)OCC(C)C)=C3CCCCC3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C
• InChI: InChI=1S/C45H59NO15/c1-23(2)21-56-41(54)46-33(27-15-11-9-12-16-27)34(50)40(53)59-29-20-45(55)38(60-39(52)28-17-13-10-14-18-28)36-43(8,30(49)19-31-44(36,22-57-31)61-26(5)48)37(51)35(58-25(4)47)32(24(29)3)42(45,6)7/h10,13-14,17-18,23-24,29-31,34,36,38,49-50,55H,9,11-12,15-16,19-22H2,1-8H3,(H,46,54)/t24?,29?,30-,31+,34+,36-,38-,43+,44-,45+/m0/s1
• InChIKey: GDVBTSDHZRWOOH-ODHMXCDKSA-N
• XLogP: 4.37
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 91267149) is [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)OC1=C2C(C)C(OC(=O)[C@H](O)C(NC(=O)OCC(C)C)=C3CCCCC3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The InChIKey is GDVBTSDHZRWOOH-ODHMXCDKSA-N. The full InChI is InChI=1S/C45H59NO15/c1-23(2)21-56-41(54)46-33(27-15-11-9-12-16-27)34(50)40(53)59-29-20-45(55)38(60-39(52)28-17-13-10-14-18-28)36-43(8,30(49)19-31-44(36,22-57-31)61-26(5)48)37(51)35(58-25(4)47)32(24(29)3)42(45,6)7/h10,13-14,17-18,23-24,29-31,34,36,38,49-50,55H,9,11-12,15-16,19-22H2,1-8H3,(H,46,54)/t24?,29?,30-,31+,34+,36-,38-,43+,44-,45+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 853.96 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 91267149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).