[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate

C46H74O14 — CID 44592465

IUPAC[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate
SMILESCCOCC(=O)O[C@@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COCC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)[C@@H](OC(=O)COCC)C(C)(C)OC(=O)COCC
InChIInChI=1S/C46H74O14/c1-13-52-25-34(48)56-30(39(58-36(50)27-54-15-3)41(8,9)59-37(51)28-55-16-4)23-29(5)45-22-21-44(12)43(11)20-17-32-40(6,7)33(47)18-19-42(32,10)38(43)31(24-46(44,45)60-45)57-35(49)26-53-14-2/h29-32,38-39H,13-28H2,1-12H3/t29-,30+,31+,32+,38+,39-,42+,43+,44-,45-,46-/m1/s1
InChIKeyHZAXBYJLELGJHQ-SYNULRILSA-N
MW851.08 g/mol
LogP6.36
Rot. Bonds21

About [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate

[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate (PubChem CID 44592465) has the molecular formula C46H74O14 and a molecular weight of 851.08 g/mol. Its IUPAC name is [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate
PubChem CID44592465
Molecular FormulaC46H74O14
Molecular Weight851.08 g/mol
Exact Mass850.51
IUPAC Name[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate
SMILESCCOCC(=O)O[C@@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COCC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)[C@@H](OC(=O)COCC)C(C)(C)OC(=O)COCC
InChIInChI=1S/C46H74O14/c1-13-52-25-34(48)56-30(39(58-36(50)27-54-15-3)41(8,9)59-37(51)28-55-16-4)23-29(5)45-22-21-44(12)43(11)20-17-32-40(6,7)33(47)18-19-42(32,10)38(43)31(24-46(44,45)60-45)57-35(49)26-53-14-2/h29-32,38-39H,13-28H2,1-12H3/t29-,30+,31+,32+,38+,39-,42+,43+,44-,45-,46-/m1/s1
InChIKeyHZAXBYJLELGJHQ-SYNULRILSA-N
XLogP6.36
TPSA171.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.08
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate?
The IUPAC name of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate (CID 44592465) is [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate.
What is the SMILES notation for [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate?
The canonical SMILES for [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate is CCOCC(=O)O[C@@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COCC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)[C@@H](OC(=O)COCC)C(C)(C)OC(=O)COCC.
What is the InChIKey of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate?
The InChIKey is HZAXBYJLELGJHQ-SYNULRILSA-N. The full InChI is InChI=1S/C46H74O14/c1-13-52-25-34(48)56-30(39(58-36(50)27-54-15-3)41(8,9)59-37(51)28-55-16-4)23-29(5)45-22-21-44(12)43(11)20-17-32-40(6,7)33(47)18-19-42(32,10)38(43)31(24-46(44,45)60-45)57-35(49)26-53-14-2/h29-32,38-39H,13-28H2,1-12H3/t29-,30+,31+,32+,38+,39-,42+,43+,44-,45-,46-/m1/s1.
What are the key properties of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate?
[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate has a molecular weight of 851.08 g/mol, XLogP of 6.36, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate is sourced from PubChem (CID 44592465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).