[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate

C25H33ClO9 — CID 171119861

IUPAC[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate
SMILESC=C1C2C[C@H](OC(=O)CC)[C@@]3(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]3[C@@H](O)[C@@]3(O2)[C@@H](OC(=O)[C@@]3(C)O)[C@H]1Cl
InChIInChI=1S/C25H33ClO9/c1-7-17(28)33-16-10-14-12(3)19(26)21-25(35-14,24(6,31)22(30)34-21)20(29)18-11(2)8-9-15(23(16,18)5)32-13(4)27/h8,14-16,18-21,29,31H,3,7,9-10H2,1-2,4-6H3/t14?,15-,16-,18+,19-,20+,21-,23+,24+,25+/m0/s1
InChIKeyDSAOOIFXNWTHPQ-VSJRJJFNSA-N
MW512.98 g/mol
LogP1.95
Rot. Bonds3

About [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate

[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate (PubChem CID 171119861) has the molecular formula C25H33ClO9 and a molecular weight of 512.98 g/mol. Its IUPAC name is [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate.

Molecular Properties

Compound Name[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate
PubChem CID171119861
Molecular FormulaC25H33ClO9
Molecular Weight512.98 g/mol
Exact Mass512.18
IUPAC Name[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate
SMILESC=C1C2C[C@H](OC(=O)CC)[C@@]3(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]3[C@@H](O)[C@@]3(O2)[C@@H](OC(=O)[C@@]3(C)O)[C@H]1Cl
InChIInChI=1S/C25H33ClO9/c1-7-17(28)33-16-10-14-12(3)19(26)21-25(35-14,24(6,31)22(30)34-21)20(29)18-11(2)8-9-15(23(16,18)5)32-13(4)27/h8,14-16,18-21,29,31H,3,7,9-10H2,1-2,4-6H3/t14?,15-,16-,18+,19-,20+,21-,23+,24+,25+/m0/s1
InChIKeyDSAOOIFXNWTHPQ-VSJRJJFNSA-N
XLogP1.95
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate?
The IUPAC name of [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate (CID 171119861) is [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate.
What is the SMILES notation for [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate?
The canonical SMILES for [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate is C=C1C2C[C@H](OC(=O)CC)[C@@]3(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]3[C@@H](O)[C@@]3(O2)[C@@H](OC(=O)[C@@]3(C)O)[C@H]1Cl.
What is the InChIKey of [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate?
The InChIKey is DSAOOIFXNWTHPQ-VSJRJJFNSA-N. The full InChI is InChI=1S/C25H33ClO9/c1-7-17(28)33-16-10-14-12(3)19(26)21-25(35-14,24(6,31)22(30)34-21)20(29)18-11(2)8-9-15(23(16,18)5)32-13(4)27/h8,14-16,18-21,29,31H,3,7,9-10H2,1-2,4-6H3/t14?,15-,16-,18+,19-,20+,21-,23+,24+,25+/m0/s1.
What are the key properties of [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate?
[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate has a molecular weight of 512.98 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate is sourced from PubChem (CID 171119861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).