[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

C36H44N2O13 — CID 100926389

IUPAC[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](OC(=O)CCC(=O)NOC(=O)c6ccccc6)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIInChI=1S/C36H44N2O13/c1-19(2)33(45)28(49-27(42)22-12-9-17-37-22)34(46)29(4)18-32(44)30(33,5)36(34,47)35(51-32)25(20(3)15-16-31(29,35)43)48-24(40)14-13-23(39)38-50-26(41)21-10-7-6-8-11-21/h6-12,17,19-20,25,28,37,43-47H,13-16,18H2,1-5H3,(H,38,39)/t20-,25+,28+,29-,30-,31-,32-,33+,34+,35+,36+/m0/s1
InChIKeyYNYWMPALKYXZKL-GKGXGDOUSA-N
MW712.75 g/mol
LogP1.03
Rot. Bonds8

About [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 100926389) has the molecular formula C36H44N2O13 and a molecular weight of 712.75 g/mol. Its IUPAC name is [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID100926389
Molecular FormulaC36H44N2O13
Molecular Weight712.75 g/mol
Exact Mass712.28
IUPAC Name[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](OC(=O)CCC(=O)NOC(=O)c6ccccc6)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIInChI=1S/C36H44N2O13/c1-19(2)33(45)28(49-27(42)22-12-9-17-37-22)34(46)29(4)18-32(44)30(33,5)36(34,47)35(51-32)25(20(3)15-16-31(29,35)43)48-24(40)14-13-23(39)38-50-26(41)21-10-7-6-8-11-21/h6-12,17,19-20,25,28,37,43-47H,13-16,18H2,1-5H3,(H,38,39)/t20-,25+,28+,29-,30-,31-,32-,33+,34+,35+,36+/m0/s1
InChIKeyYNYWMPALKYXZKL-GKGXGDOUSA-N
XLogP1.03
TPSA234.17 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 51.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (CID 100926389) is [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](OC(=O)CCC(=O)NOC(=O)c6ccccc6)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C.
What is the InChIKey of [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is YNYWMPALKYXZKL-GKGXGDOUSA-N. The full InChI is InChI=1S/C36H44N2O13/c1-19(2)33(45)28(49-27(42)22-12-9-17-37-22)34(46)29(4)18-32(44)30(33,5)36(34,47)35(51-32)25(20(3)15-16-31(29,35)43)48-24(40)14-13-23(39)38-50-26(41)21-10-7-6-8-11-21/h6-12,17,19-20,25,28,37,43-47H,13-16,18H2,1-5H3,(H,38,39)/t20-,25+,28+,29-,30-,31-,32-,33+,34+,35+,36+/m0/s1.
What are the key properties of [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 712.75 g/mol, XLogP of 1.03, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2-[4-(benzoyloxyamino)-4-oxobutanoyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 100926389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).