4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate

C69H93N10O22S- — CID 59998109

About 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate

4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate (PubChem CID 59998109) has the molecular formula C69H93N10O22S- and a molecular weight of 1446.62 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate.

Molecular Properties

• Compound Name: 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate
• PubChem CID: 59998109
• Molecular Formula: C69H93N10O22S-
• Molecular Weight: 1446.62 g/mol
• Exact Mass: 1445.62
• IUPAC Name: 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate
• SMILES: COCCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)C5[C@@H](O)C(C)CN5C(=O)[C@H]([C@H](O)CCNC(=O)OCc5ccccc5)NC(=O)C([C@H](O)Cc5ccc([O-])c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)CC2)cc1
• InChI: InChI=1S/C69H94N10O22S/c1-41-38-79-60(61(41)86)66(91)71-37-48(81)35-51(72-62(87)45-16-18-46(19-17-45)76-27-29-77(30-28-76)47-20-22-50(23-21-47)97-32-12-7-5-4-6-11-31-96-3)63(88)73-57(42(2)80)67(92)78-39-49(82)36-52(78)64(89)74-58(55(85)33-44-15-24-53(83)56(34-44)99-102-101-100-95)65(90)75-59(68(79)93)54(84)25-26-70-69(94)98-40-43-13-9-8-10-14-43/h8-10,13-24,34,41-42,48-49,51-52,54-55,57-61,80-86,95H,4-7,11-12,25-33,35-40H2,1-3H3,(H,70,94)(H,71,91)(H,72,87)(H,73,88)(H,74,89)(H,75,90)/p-1/t41?,42?,48-,49?,51-,52?,54+,55+,57?,58?,59-,60?,61-/m0/s1
• InChIKey: JIPYYXPQHFFKAI-LQABAQCMSA-M
• XLogP: 0.08
• TPSA: 441.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.62
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate?

The IUPAC name of 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate (CID 59998109) is 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate.

What is the SMILES notation for 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate?

The canonical SMILES for 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate is COCCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)C5[C@@H](O)C(C)CN5C(=O)[C@H]([C@H](O)CCNC(=O)OCc5ccccc5)NC(=O)C([C@H](O)Cc5ccc([O-])c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)CC2)cc1.

What is the InChIKey of 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate?

The InChIKey is JIPYYXPQHFFKAI-LQABAQCMSA-M. The full InChI is InChI=1S/C69H94N10O22S/c1-41-38-79-60(61(41)86)66(91)71-37-48(81)35-51(72-62(87)45-16-18-46(19-17-45)76-27-29-77(30-28-76)47-20-22-50(23-21-47)97-32-12-7-5-4-6-11-31-96-3)63(88)73-57(42(2)80)67(92)78-39-49(82)36-52(78)64(89)74-58(55(85)33-44-15-24-53(83)56(34-44)99-102-101-100-95)65(90)75-59(68(79)93)54(84)25-26-70-69(94)98-40-43-13-9-8-10-14-43/h8-10,13-24,34,41-42,48-49,51-52,54-55,57-61,80-86,95H,4-7,11-12,25-33,35-40H2,1-3H3,(H,70,94)(H,71,91)(H,72,87)(H,73,88)(H,74,89)(H,75,90)/p-1/t41?,42?,48-,49?,51-,52?,54+,55+,57?,58?,59-,60?,61-/m0/s1.

What are the key properties of 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate?

4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate has a molecular weight of 1446.62 g/mol, XLogP of 0.08, 28 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-18-[[4-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-(trioxidanylsulfanyloxy)phenolate is sourced from PubChem (CID 59998109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).