3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

C48H54N2O13S — CID 134131798

IUPAC3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)S[C@H]6CC(=O)[C@@](C)(CCC(=O)Nc7c(O)ccc(C(=O)O)c7O)[C@@H]7[C@@H]8C[C@@H]9C[C@]67C[C@]9(C)O8)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C48H54N2O13S/c1-43(30(53)9-14-47-18-22-15-28(39(43)47)62-45(22,3)20-47)12-10-33(55)50-36-27(52)8-6-25(38(36)58)42(61)64-32-17-31(54)44(2,40-29-16-23-19-48(32,40)21-46(23,4)63-29)13-11-34(56)49-35-26(51)7-5-24(37(35)57)41(59)60/h5-9,14,22-23,28-29,32,39-40,51-52,57-58H,10-13,15-21H2,1-4H3,(H,49,56)(H,50,55)(H,59,60)/t22-,23-,28+,29+,32+,39+,40+,43-,44-,45+,46+,47+,48+/m1/s1
InChIKeySCWJTLPYTVVGRQ-MCARINGMSA-N
MW899.03 g/mol
LogP6.86
Rot. Bonds11

About 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 134131798) has the molecular formula C48H54N2O13S and a molecular weight of 899.03 g/mol. Its IUPAC name is 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID134131798
Molecular FormulaC48H54N2O13S
Molecular Weight899.03 g/mol
Exact Mass898.33
IUPAC Name3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)S[C@H]6CC(=O)[C@@](C)(CCC(=O)Nc7c(O)ccc(C(=O)O)c7O)[C@@H]7[C@@H]8C[C@@H]9C[C@]67C[C@]9(C)O8)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C48H54N2O13S/c1-43(30(53)9-14-47-18-22-15-28(39(43)47)62-45(22,3)20-47)12-10-33(55)50-36-27(52)8-6-25(38(36)58)42(61)64-32-17-31(54)44(2,40-29-16-23-19-48(32,40)21-46(23,4)63-29)13-11-34(56)49-35-26(51)7-5-24(37(35)57)41(59)60/h5-9,14,22-23,28-29,32,39-40,51-52,57-58H,10-13,15-21H2,1-4H3,(H,49,56)(H,50,55)(H,59,60)/t22-,23-,28+,29+,32+,39+,40+,43-,44-,45+,46+,47+,48+/m1/s1
InChIKeySCWJTLPYTVVGRQ-MCARINGMSA-N
XLogP6.86
TPSA246.09 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500899.03
LogP ≤ 56.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 134131798) is 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)S[C@H]6CC(=O)[C@@](C)(CCC(=O)Nc7c(O)ccc(C(=O)O)c7O)[C@@H]7[C@@H]8C[C@@H]9C[C@]67C[C@]9(C)O8)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2.
What is the InChIKey of 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is SCWJTLPYTVVGRQ-MCARINGMSA-N. The full InChI is InChI=1S/C48H54N2O13S/c1-43(30(53)9-14-47-18-22-15-28(39(43)47)62-45(22,3)20-47)12-10-33(55)50-36-27(52)8-6-25(38(36)58)42(61)64-32-17-31(54)44(2,40-29-16-23-19-48(32,40)21-46(23,4)63-29)13-11-34(56)49-35-26(51)7-5-24(37(35)57)41(59)60/h5-9,14,22-23,28-29,32,39-40,51-52,57-58H,10-13,15-21H2,1-4H3,(H,49,56)(H,50,55)(H,59,60)/t22-,23-,28+,29+,32+,39+,40+,43-,44-,45+,46+,47+,48+/m1/s1.
What are the key properties of 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 899.03 g/mol, XLogP of 6.86, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2S,5S,6S,7S,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 134131798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).