[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate

C34H48N2O13 — CID 170239767

IUPAC[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate
SMILESCC1O[C@H](COCC(=O)NCC(=O)NCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)C3CO[C@]24C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H48N2O13/c1-15(2)33-8-19(33)28-34(49-28)31(4)7-6-17-18(11-45-29(17)43)20(31)12-46-32(34,5)30(33)48-24(39)10-36-22(37)9-35-23(38)14-44-13-21-26(41)27(42)25(40)16(3)47-21/h15-16,19-21,25-28,30,40-42H,6-14H2,1-5H3,(H,35,38)(H,36,37)/t16?,19-,20?,21+,25-,26+,27+,28-,30-,31-,32+,33+,34+/m0/s1
InChIKeyGVRUNTSBRXHXHX-PPUYXJQTSA-N
MW692.76 g/mol
LogP-1.11
Rot. Bonds10

About [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate

[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate (PubChem CID 170239767) has the molecular formula C34H48N2O13 and a molecular weight of 692.76 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate
PubChem CID170239767
Molecular FormulaC34H48N2O13
Molecular Weight692.76 g/mol
Exact Mass692.32
IUPAC Name[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate
SMILESCC1O[C@H](COCC(=O)NCC(=O)NCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)C3CO[C@]24C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H48N2O13/c1-15(2)33-8-19(33)28-34(49-28)31(4)7-6-17-18(11-45-29(17)43)20(31)12-46-32(34,5)30(33)48-24(39)10-36-22(37)9-35-23(38)14-44-13-21-26(41)27(42)25(40)16(3)47-21/h15-16,19-21,25-28,30,40-42H,6-14H2,1-5H3,(H,35,38)(H,36,37)/t16?,19-,20?,21+,25-,26+,27+,28-,30-,31-,32+,33+,34+/m0/s1
InChIKeyGVRUNTSBRXHXHX-PPUYXJQTSA-N
XLogP-1.11
TPSA211.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate (CID 170239767) is [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate is CC1O[C@H](COCC(=O)NCC(=O)NCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)C3CO[C@]24C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate?
The InChIKey is GVRUNTSBRXHXHX-PPUYXJQTSA-N. The full InChI is InChI=1S/C34H48N2O13/c1-15(2)33-8-19(33)28-34(49-28)31(4)7-6-17-18(11-45-29(17)43)20(31)12-46-32(34,5)30(33)48-24(39)10-36-22(37)9-35-23(38)14-44-13-21-26(41)27(42)25(40)16(3)47-21/h15-16,19-21,25-28,30,40-42H,6-14H2,1-5H3,(H,35,38)(H,36,37)/t16?,19-,20?,21+,25-,26+,27+,28-,30-,31-,32+,33+,34+/m0/s1.
What are the key properties of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate?
[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate has a molecular weight of 692.76 g/mol, XLogP of -1.11, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 2-[[2-[[2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 170239767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).