[(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate

C44H57NO16 — CID 10212993

About [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate (PubChem CID 10212993) has the molecular formula C44H57NO16 and a molecular weight of 855.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate
• PubChem CID: 10212993
• Molecular Formula: C44H57NO16
• Molecular Weight: 855.93 g/mol
• Exact Mass: 855.37
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate
• SMILES: CC(=O)O/C1=C2\[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C
• InChI: InChI=1S/C44H57NO16/c1-21(2)17-27(45-40(53)61-41(7,8)9)34(49)39(52)58-29-19-44(54)37(59-38(51)26-15-13-12-14-16-26)33-31(36(57-24(5)47)35(50)32(22(29)3)42(44,10)11)28(56-23(4)46)18-30-43(33,20-55-30)60-25(6)48/h12-16,21,27-30,33-34,37,49,54H,17-20H2,1-11H3,(H,45,53)/b36-31+/t27-,28-,29-,30+,33+,34+,37-,43-,44+/m0/s1
• InChIKey: VOVYWOJOVZJYDG-LFSYIYKISA-N
• XLogP: 3.95
• TPSA: 236.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.93
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate (CID 10212993) is [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate is CC(=O)O/C1=C2\[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate?

The InChIKey is VOVYWOJOVZJYDG-LFSYIYKISA-N. The full InChI is InChI=1S/C44H57NO16/c1-21(2)17-27(45-40(53)61-41(7,8)9)34(49)39(52)58-29-19-44(54)37(59-38(51)26-15-13-12-14-16-26)33-31(36(57-24(5)47)35(50)32(22(29)3)42(44,10)11)28(56-23(4)46)18-30-43(33,20-55-30)60-25(6)48/h12-16,21,27-30,33-34,37,49,54H,17-20H2,1-11H3,(H,45,53)/b36-31+/t27-,28-,29-,30+,33+,34+,37-,43-,44+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate has a molecular weight of 855.93 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate is sourced from PubChem (CID 10212993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).