[(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate

C29H39ClO12 — CID 177385980

About [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate

[(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate (PubChem CID 177385980) has the molecular formula C29H39ClO12 and a molecular weight of 615.07 g/mol. Its IUPAC name is [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
• PubChem CID: 177385980
• Molecular Formula: C29H39ClO12
• Molecular Weight: 615.07 g/mol
• Exact Mass: 614.21
• IUPAC Name: [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
• SMILES: CC(=O)O[C@H]1/C=C\C(CCl)=C/[C@@H]2OC(=O)C(C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)[C@]12C
• InChI: InChI=1S/C29H39ClO12/c1-13(2)9-20(33)42-21-23(34)27(6)18(39-15(4)31)8-7-17(11-30)10-19-29(37,14(3)26(36)41-19)25(40-16(5)32)22(27)28(12-38-28)24(21)35/h7-8,10,13-14,18-19,21-25,34-35,37H,9,11-12H2,1-6H3/b8-7-,17-10+/t14?,18-,19-,21+,22+,23-,24+,25-,27+,28-,29-/m0/s1
• InChIKey: OWKKNQXRDBGNGV-DZQSKYIWSA-N
• XLogP: 0.96
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.07
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

The IUPAC name of [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate (CID 177385980) is [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate is CC(=O)O[C@H]1/C=C\C(CCl)=C/[C@@H]2OC(=O)C(C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)[C@]12C.

What is the InChIKey of [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

The InChIKey is OWKKNQXRDBGNGV-DZQSKYIWSA-N. The full InChI is InChI=1S/C29H39ClO12/c1-13(2)9-20(33)42-21-23(34)27(6)18(39-15(4)31)8-7-17(11-30)10-19-29(37,14(3)26(36)41-19)25(40-16(5)32)22(27)28(12-38-28)24(21)35/h7-8,10,13-14,18-19,21-25,34-35,37H,9,11-12H2,1-6H3/b8-7-,17-10+/t14?,18-,19-,21+,22+,23-,24+,25-,27+,28-,29-/m0/s1.

What are the key properties of [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

[(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate has a molecular weight of 615.07 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate is sourced from PubChem (CID 177385980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).