[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate

C95H117FIN9O20 — CID 165055260

About [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate

[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate (PubChem CID 165055260) has the molecular formula C95H117FIN9O20 and a molecular weight of 1850.93 g/mol. Its IUPAC name is [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate.

Molecular Properties

• Compound Name: [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate
• PubChem CID: 165055260
• Molecular Formula: C95H117FIN9O20
• Molecular Weight: 1850.93 g/mol
• Exact Mass: 1849.74
• IUPAC Name: [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate
• SMILES: C=C1N(c2ccccc2)C(=O)N2CC=C([C@@H]3C[C@@H](OC(=O)CF)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CN12.C=C1N(c2ccccc2)C(=O)N2CC=C([C@@H]3C[C@@H](OC(=O)CI)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CN12.C=C1N(c2ccccc2)C(=O)N2CC=C([C@@H]3C[C@@H](OC(=O)COC(C)=O)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CN12
• InChI: InChI=1S/C33H41N3O8.C31H38FN3O6.C31H38IN3O6/c1-19-11-13-32-16-26(38)29(40)33(32,42)31(19,5)27(44-28(39)18-43-22(4)37)15-25(20(32)2)23-12-14-34-30(41)36(21(3)35(34)17-23)24-9-7-6-8-10-24;2*1-18-10-12-30-15-24(36)27(38)31(30,40)29(18,4)25(41-26(37)16-32)14-23(19(30)2)21-11-13-33-28(39)35(20(3)34(33)17-21)22-8-6-5-7-9-22/h6-10,12,19-20,25-27,38,42H,3,11,13-18H2,1-2,4-5H3;2*5-9,11,18-19,23-25,36,40H,3,10,12-17H2,1-2,4H3/t19-,20+,25-,26+,27-,31+,32+,33-;2*18-,19+,23-,24+,25-,29+,30+,31-/m111/s1
• InChIKey: QHSNHJYYINEGKW-CVTLFJCQSA-N
• XLogP: 10.80
• TPSA: 358.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.93
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

The IUPAC name of [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate (CID 165055260) is [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate.

What is the SMILES notation for [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

The canonical SMILES for [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate is C=C1N(c2ccccc2)C(=O)N2CC=C([C@@H]3C[C@@H](OC(=O)CF)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CN12.C=C1N(c2ccccc2)C(=O)N2CC=C([C@@H]3C[C@@H](OC(=O)CI)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CN12.C=C1N(c2ccccc2)C(=O)N2CC=C([C@@H]3C[C@@H](OC(=O)COC(C)=O)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CN12.

What is the InChIKey of [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

The InChIKey is QHSNHJYYINEGKW-CVTLFJCQSA-N. The full InChI is InChI=1S/C33H41N3O8.C31H38FN3O6.C31H38IN3O6/c1-19-11-13-32-16-26(38)29(40)33(32,42)31(19,5)27(44-28(39)18-43-22(4)37)15-25(20(32)2)23-12-14-34-30(41)36(21(3)35(34)17-23)24-9-7-6-8-10-24;2*1-18-10-12-30-15-24(36)27(38)31(30,40)29(18,4)25(41-26(37)16-32)14-23(19(30)2)21-11-13-33-28(39)35(20(3)34(33)17-21)22-8-6-5-7-9-22/h6-10,12,19-20,25-27,38,42H,3,11,13-18H2,1-2,4-5H3;2*5-9,11,18-19,23-25,36,40H,3,10,12-17H2,1-2,4H3/t19-,20+,25-,26+,27-,31+,32+,33-;2*18-,19+,23-,24+,25-,29+,30+,31-/m111/s1.

What are the key properties of [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate has a molecular weight of 1850.93 g/mol, XLogP of 10.80, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-acetyloxyacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-3,5-dihydroxy-6,10,13-trimethyl-9-(3-methylidene-1-oxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate is sourced from PubChem (CID 165055260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).