[(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

C28H37ClO12 — CID 177386612

About [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

[(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate (PubChem CID 177386612) has the molecular formula C28H37ClO12 and a molecular weight of 601.05 g/mol. Its IUPAC name is [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
• PubChem CID: 177386612
• Molecular Formula: C28H37ClO12
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.20
• IUPAC Name: [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
• SMILES: C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2C(OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
• InChI: InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18-,19+,20+,21-,22+,23-,24?,26-,27+,28-/m0/s1
• InChIKey: MDILJZNWKHVGLR-KFMWOVNESA-N
• XLogP: 1.76
• TPSA: 164.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', '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,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?

The IUPAC name of [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate (CID 177386612) is [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate.

What is the SMILES notation for [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?

The canonical SMILES for [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate is C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2C(OC(C)=O)[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,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?

The InChIKey is MDILJZNWKHVGLR-KFMWOVNESA-N. The full InChI is InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18-,19+,20+,21-,22+,23-,24?,26-,27+,28-/m0/s1.

What are the key properties of [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?

[(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate has a molecular weight of 601.05 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate is sourced from PubChem (CID 177386612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).