[(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate

C26H33ClO12 — CID 102083369

About [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate

[(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate (PubChem CID 102083369) has the molecular formula C26H33ClO12 and a molecular weight of 572.99 g/mol. Its IUPAC name is [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
• PubChem CID: 102083369
• Molecular Formula: C26H33ClO12
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.17
• IUPAC Name: [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
• SMILES: C=C1/C=C/[C@H](OC(C)=O)[C@]2(C)[C@@H](O)C(OC(C)=O)[C@@](O)(OC(C)=O)[C@]3(CO3)[C@H]2C[C@@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
• InChI: InChI=1S/C26H33ClO12/c1-11-7-8-17(36-13(3)28)23(6)16(9-24(33)12(2)22(32)38-20(24)18(11)27)25(10-35-25)26(34,39-15(5)30)21(19(23)31)37-14(4)29/h7-8,12,16-21,31,33-34H,1,9-10H2,2-6H3/b8-7+/t12-,16-,17-,18-,19-,20-,21?,23+,24+,25-,26+/m0/s1
• InChIKey: YEVRKIWLLNOJBY-NYIXBCCZSA-N
• XLogP: 0.28
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	0.28
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate (CID 102083369) is [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate.

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

The canonical SMILES for [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate is C=C1/C=C/[C@H](OC(C)=O)[C@]2(C)[C@@H](O)C(OC(C)=O)[C@@](O)(OC(C)=O)[C@]3(CO3)[C@H]2C[C@@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl.

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

The InChIKey is YEVRKIWLLNOJBY-NYIXBCCZSA-N. The full InChI is InChI=1S/C26H33ClO12/c1-11-7-8-17(36-13(3)28)23(6)16(9-24(33)12(2)22(32)38-20(24)18(11)27)25(10-35-25)26(34,39-15(5)30)21(19(23)31)37-14(4)29/h7-8,12,16-21,31,33-34H,1,9-10H2,2-6H3/b8-7+/t12-,16-,17-,18-,19-,20-,21?,23+,24+,25-,26+/m0/s1.

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

[(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate has a molecular weight of 572.99 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4R,7R,8S,10E,12S,13S,14R,16R,17R)-15,16-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate is sourced from PubChem (CID 102083369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).