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

C26H33ClO10 — CID 162648816

IUPAC[(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/[C@]3(CO3)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(27)22-26(32,13(2)23(31)37-22)21(19(12)24)36-16(5)30/h9-10,13,17-22,32H,1,7-8,11H2,2-6H3/b10-9+/t13-,17-,18-,19+,20+,21-,22-,24+,25-,26+/m0/s1
InChIKeyIQCDKSPGQQGZKI-HWGIXQFOSA-N
MW540.99 g/mol
LogP1.99
Rot. Bonds3

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

[(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate (PubChem CID 162648816) has the molecular formula C26H33ClO10 and a molecular weight of 540.99 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate
PubChem CID162648816
Molecular FormulaC26H33ClO10
Molecular Weight540.99 g/mol
Exact Mass540.18
IUPAC Name[(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/[C@]3(CO3)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(27)22-26(32,13(2)23(31)37-22)21(19(12)24)36-16(5)30/h9-10,13,17-22,32H,1,7-8,11H2,2-6H3/b10-9+/t13-,17-,18-,19+,20+,21-,22-,24+,25-,26+/m0/s1
InChIKeyIQCDKSPGQQGZKI-HWGIXQFOSA-N
XLogP1.99
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.99
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate (CID 162648816) is [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate is C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/[C@]3(CO3)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate?
The InChIKey is IQCDKSPGQQGZKI-HWGIXQFOSA-N. The full InChI is InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(27)22-26(32,13(2)23(31)37-22)21(19(12)24)36-16(5)30/h9-10,13,17-22,32H,1,7-8,11H2,2-6H3/b10-9+/t13-,17-,18-,19+,20+,21-,22-,24+,25-,26+/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate?
[(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate has a molecular weight of 540.99 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate is sourced from PubChem (CID 162648816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).