[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate

C28H35ClO12 — CID 163028190

IUPAC[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@]3(O)O[C@@]4([C@H](C)C(=O)O[C@@H]4[C@H](Cl)C3=C)[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27+,28+/m1/s1
InChIKeyTVGNEOWHUDAQPB-ABTJUVGCSA-N
MW599.03 g/mol
LogP1.88
Rot. Bonds4

About [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate

[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate (PubChem CID 163028190) has the molecular formula C28H35ClO12 and a molecular weight of 599.03 g/mol. Its IUPAC name is [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate
PubChem CID163028190
Molecular FormulaC28H35ClO12
Molecular Weight599.03 g/mol
Exact Mass598.18
IUPAC Name[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@]3(O)O[C@@]4([C@H](C)C(=O)O[C@@H]4[C@H](Cl)C3=C)[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27+,28+/m1/s1
InChIKeyTVGNEOWHUDAQPB-ABTJUVGCSA-N
XLogP1.88
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate?
The IUPAC name of [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate (CID 163028190) is [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate?
The canonical SMILES for [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate is C=C1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@]3(O)O[C@@]4([C@H](C)C(=O)O[C@@H]4[C@H](Cl)C3=C)[C@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate?
The InChIKey is TVGNEOWHUDAQPB-ABTJUVGCSA-N. The full InChI is InChI=1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27+,28+/m1/s1.
What are the key properties of [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate?
[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate has a molecular weight of 599.03 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate is sourced from PubChem (CID 163028190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).