2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid

C46H37NO30S — CID 22834976

About 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid

2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid (PubChem CID 22834976) has the molecular formula C46H37NO30S and a molecular weight of 1115.85 g/mol. Its IUPAC name is 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid
• PubChem CID: 22834976
• Molecular Formula: C46H37NO30S
• Molecular Weight: 1115.85 g/mol
• Exact Mass: 1115.11
• IUPAC Name: 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid
• SMILES: CC(=O)NC(CS[C@H](C(=O)O)[C@@H]1C(=O)O[C@H]2[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3)C(=O)O
• InChI: InChI=1S/C46H37NO30S/c1-9(48)47-14(38(61)62)8-78-37(39(63)64)25-24-23-13(6-19(53)29(57)34(23)74-45(70)32(24)60)43(68)76-36-35-33(73-44(25)69)20(72-46(36)77-40(65)10-2-15(49)26(54)16(50)3-10)7-71-41(66)11-4-17(51)27(55)30(58)21(11)22-12(42(67)75-35)5-18(52)28(56)31(22)59/h2-6,14,20,24-25,32-33,35-37,46,49-60H,7-8H2,1H3,(H,47,48)(H,61,62)(H,63,64)/t14?,20-,24-,25-,32+,33-,35-,36-,37+,46+/m1/s1
• InChIKey: AZMJQCJGIDYSDB-SCHCTVSSSA-N
• XLogP: -0.70
• TPSA: 513.49 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.85
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid?

The IUPAC name of 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid (CID 22834976) is 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid?

The canonical SMILES for 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid is CC(=O)NC(CS[C@H](C(=O)O)[C@@H]1C(=O)O[C@H]2[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3)C(=O)O.

What is the InChIKey of 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid?

The InChIKey is AZMJQCJGIDYSDB-SCHCTVSSSA-N. The full InChI is InChI=1S/C46H37NO30S/c1-9(48)47-14(38(61)62)8-78-37(39(63)64)25-24-23-13(6-19(53)29(57)34(23)74-45(70)32(24)60)43(68)76-36-35-33(73-44(25)69)20(72-46(36)77-40(65)10-2-15(49)26(54)16(50)3-10)7-71-41(66)11-4-17(51)27(55)30(58)21(11)22-12(42(67)75-35)5-18(52)28(56)31(22)59/h2-6,14,20,24-25,32-33,35-37,46,49-60H,7-8H2,1H3,(H,47,48)(H,61,62)(H,63,64)/t14?,20-,24-,25-,32+,33-,35-,36-,37+,46+/m1/s1.

What are the key properties of 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid?

2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid has a molecular weight of 1115.85 g/mol, XLogP of -0.70, 9 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[(S)-carboxy-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 22834976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).