3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid

C48H46N4O14 — CID 162824669

About 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162824669) has the molecular formula C48H46N4O14 and a molecular weight of 902.91 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
• PubChem CID: 162824669
• Molecular Formula: C48H46N4O14
• Molecular Weight: 902.91 g/mol
• Exact Mass: 902.30
• IUPAC Name: 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc5c(c(Cn6cc7cc[nH]c7c6CO)c4[C@H](O3)[C@H]21)C#CC[C@]1(O)[C@H](O)[C@@H](O)[C@H](O5)O[C@@H]1[C@H](OC(=O)CC(=O)O)C(N)N
• InChI: InChI=1S/C48H46N4O14/c1-60-30-13-12-27-36-39-25(23-8-3-2-4-9-23)10-5-6-17-61-41(30)40(27)65-42(36)35-28(21-52-20-24-14-16-51-37(24)29(52)22-53)26-11-7-15-48(59)44(58)38(57)47(63-31(26)18-32(35)62-39)66-45(48)43(46(49)50)64-34(56)19-33(54)55/h2-4,8-9,12-14,16,18,20,25,36,38-39,42-47,51,53,57-59H,6,15,17,19,21-22,49-50H2,1H3,(H,54,55)/t25-,36-,38-,39-,42+,43+,44-,45-,47-,48+/m1/s1
• InChIKey: JZMFIRFQOMPXMM-CFTBDPDQSA-N
• XLogP: 2.01
• TPSA: 272.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.91
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid (CID 162824669) is 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc5c(c(Cn6cc7cc[nH]c7c6CO)c4[C@H](O3)[C@H]21)C#CC[C@]1(O)[C@H](O)[C@@H](O)[C@H](O5)O[C@@H]1[C@H](OC(=O)CC(=O)O)C(N)N.

What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is JZMFIRFQOMPXMM-CFTBDPDQSA-N. The full InChI is InChI=1S/C48H46N4O14/c1-60-30-13-12-27-36-39-25(23-8-3-2-4-9-23)10-5-6-17-61-41(30)40(27)65-42(36)35-28(21-52-20-24-14-16-51-37(24)29(52)22-53)26-11-7-15-48(59)44(58)38(57)47(63-31(26)18-32(35)62-39)66-45(48)43(46(49)50)64-34(56)19-33(54)55/h2-4,8-9,12-14,16,18,20,25,36,38-39,42-47,51,53,57-59H,6,15,17,19,21-22,49-50H2,1H3,(H,54,55)/t25-,36-,38-,39-,42+,43+,44-,45-,47-,48+/m1/s1.

What are the key properties of 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?

3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 902.91 g/mol, XLogP of 2.01, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).