[(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate

C45H52N2O13 — CID 10306257

IUPAC[(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@]23CC2=C[C@H]2OC[C@@]2(OC(C)=O)C3C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C45H52N2O13/c1-23-29(58-39(53)33(50)32(26-15-11-9-12-16-26)46-40(54)47-41(4,5)6)21-45(55)37(59-38(52)27-17-13-10-14-18-27)35-43(36(51)34(57-24(2)48)31(23)42(45,7)8)20-28(43)19-30-44(35,22-56-30)60-25(3)49/h9-19,29-30,32-35,37,50,55H,20-22H2,1-8H3,(H2,46,47,54)/t29-,30+,32-,33+,34+,35?,37?,43+,44-,45+/m0/s1
InChIKeyRSVCKRKJKBOLBK-KWJOZOTJSA-N
MW828.91 g/mol
LogP3.96
Rot. Bonds9

About [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate

[(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate (PubChem CID 10306257) has the molecular formula C45H52N2O13 and a molecular weight of 828.91 g/mol. Its IUPAC name is [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate
PubChem CID10306257
Molecular FormulaC45H52N2O13
Molecular Weight828.91 g/mol
Exact Mass828.35
IUPAC Name[(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@]23CC2=C[C@H]2OC[C@@]2(OC(C)=O)C3C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C45H52N2O13/c1-23-29(58-39(53)33(50)32(26-15-11-9-12-16-26)46-40(54)47-41(4,5)6)21-45(55)37(59-38(52)27-17-13-10-14-18-27)35-43(36(51)34(57-24(2)48)31(23)42(45,7)8)20-28(43)19-30-44(35,22-56-30)60-25(3)49/h9-19,29-30,32-35,37,50,55H,20-22H2,1-8H3,(H2,46,47,54)/t29-,30+,32-,33+,34+,35?,37?,43+,44-,45+/m0/s1
InChIKeyRSVCKRKJKBOLBK-KWJOZOTJSA-N
XLogP3.96
TPSA213.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25029534
[(1S,4S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 146157367
[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159909907
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58595725
[(1S,4S,11R)-4,13-diacetyloxy-1-hydroxy-16-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 146157414
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 126761000
[4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 126576356
[(1S,2R,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70943371
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91122402
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10148436
[(1R,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 6604814
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58460861

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate (CID 10306257) is [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]23CC2=C[C@H]2OC[C@@]2(OC(C)=O)C3C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate?
The InChIKey is RSVCKRKJKBOLBK-KWJOZOTJSA-N. The full InChI is InChI=1S/C45H52N2O13/c1-23-29(58-39(53)33(50)32(26-15-11-9-12-16-26)46-40(54)47-41(4,5)6)21-45(55)37(59-38(52)27-17-13-10-14-18-27)35-43(36(51)34(57-24(2)48)31(23)42(45,7)8)20-28(43)19-30-44(35,22-56-30)60-25(3)49/h9-19,29-30,32-35,37,50,55H,20-22H2,1-8H3,(H2,46,47,54)/t29-,30+,32-,33+,34+,35?,37?,43+,44-,45+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate?
[(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate has a molecular weight of 828.91 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadeca-8,14-dien-2-yl] benzoate is sourced from PubChem (CID 10306257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).