[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate

C31H44O14 — CID 163088891

IUPAC[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4CC(=O)O[C@]4(C(C)(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O
InChIInChI=1S/C31H44O14/c1-10-21(36)43-23-18-11-12-19-28(8,39)20-13-22(37)45-31(20,27(6,7)38)25(41-15(3)33)24(40-14(2)32)30(19,23)26(42-16(4)34)29(18,9)44-17(5)35/h18-20,23-26,38-39H,10-13H2,1-9H3/t18-,19+,20+,23-,24-,25-,26+,28-,29+,30+,31+/m1/s1
InChIKeyCIHLLEHSMQTHHZ-SPXDQWLKSA-N
MW640.68 g/mol
LogP1.29
Rot. Bonds7

About [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate

[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate (PubChem CID 163088891) has the molecular formula C31H44O14 and a molecular weight of 640.68 g/mol. Its IUPAC name is [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate
PubChem CID163088891
Molecular FormulaC31H44O14
Molecular Weight640.68 g/mol
Exact Mass640.27
IUPAC Name[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4CC(=O)O[C@]4(C(C)(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O
InChIInChI=1S/C31H44O14/c1-10-21(36)43-23-18-11-12-19-28(8,39)20-13-22(37)45-31(20,27(6,7)38)25(41-15(3)33)24(40-14(2)32)30(19,23)26(42-16(4)34)29(18,9)44-17(5)35/h18-20,23-26,38-39H,10-13H2,1-9H3/t18-,19+,20+,23-,24-,25-,26+,28-,29+,30+,31+/m1/s1
InChIKeyCIHLLEHSMQTHHZ-SPXDQWLKSA-N
XLogP1.29
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate?
The IUPAC name of [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate (CID 163088891) is [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate.
What is the SMILES notation for [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate?
The canonical SMILES for [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate is CCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4CC(=O)O[C@]4(C(C)(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O.
What is the InChIKey of [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate?
The InChIKey is CIHLLEHSMQTHHZ-SPXDQWLKSA-N. The full InChI is InChI=1S/C31H44O14/c1-10-21(36)43-23-18-11-12-19-28(8,39)20-13-22(37)45-31(20,27(6,7)38)25(41-15(3)33)24(40-14(2)32)30(19,23)26(42-16(4)34)29(18,9)44-17(5)35/h18-20,23-26,38-39H,10-13H2,1-9H3/t18-,19+,20+,23-,24-,25-,26+,28-,29+,30+,31+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate?
[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate has a molecular weight of 640.68 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate is sourced from PubChem (CID 163088891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).