[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate

C35H42O15 — CID 56680327

IUPAC[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@]6(O5)[C@@]13C)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29?,30-,31+,32+,33-,34-,35+/m1/s1
InChIKeyHBXWLQXJFYLQHO-PMGJNKOKSA-N
MW702.71 g/mol
LogP2.82
Rot. Bonds7

About [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate

[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate (PubChem CID 56680327) has the molecular formula C35H42O15 and a molecular weight of 702.71 g/mol. Its IUPAC name is [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate
PubChem CID56680327
Molecular FormulaC35H42O15
Molecular Weight702.71 g/mol
Exact Mass702.25
IUPAC Name[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@]6(O5)[C@@]13C)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29?,30-,31+,32+,33-,34-,35+/m1/s1
InChIKeyHBXWLQXJFYLQHO-PMGJNKOKSA-N
XLogP2.82
TPSA181.56 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate?
The IUPAC name of [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate (CID 56680327) is [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate.
What is the SMILES notation for [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate?
The canonical SMILES for [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate is COCC(=O)O[C@H]1C2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@]6(O5)[C@@]13C)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]2OC(C)=O.
What is the InChIKey of [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate?
The InChIKey is HBXWLQXJFYLQHO-PMGJNKOKSA-N. The full InChI is InChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29?,30-,31+,32+,33-,34-,35+/m1/s1.
What are the key properties of [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate?
[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate has a molecular weight of 702.71 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate is sourced from PubChem (CID 56680327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).