3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid

C48H54N4O14 — CID 162829138

About 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162829138) has the molecular formula C48H54N4O14 and a molecular weight of 910.97 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
• PubChem CID: 162829138
• Molecular Formula: C48H54N4O14
• Molecular Weight: 910.97 g/mol
• Exact Mass: 910.36
• IUPAC Name: 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3Cn3cc5cc[nH]c5c3)CC3(CCCC3)[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)O[C@H](Cc3ccccc3)[C@@H]21
• InChI: InChI=1S/C48H54N4O14/c1-60-30-10-9-26-36-32(17-24-7-3-2-4-8-24)62-33-18-31-27(28(22-52-21-25-11-14-51-29(25)23-52)37(33)41(36)65-39(26)40(30)61-16-15-53)20-47(12-5-6-13-47)48(59)44(58)38(57)42(66-46(48)63-31)43(45(49)50)64-35(56)19-34(54)55/h2-4,7-11,14,18,21,23,32,36,38,41-46,51,53,57-59H,5-6,12-13,15-17,19-20,22,49-50H2,1H3,(H,54,55)/t32-,36-,38-,41-,42+,43+,44+,46-,48-/m1/s1
• InChIKey: VMHDPSUNSBSFFO-VAGVIGDJSA-N
• XLogP: 2.92
• TPSA: 272.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.97
LogP ≤ 5	2.92
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid (CID 162829138) is 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3Cn3cc5cc[nH]c5c3)CC3(CCCC3)[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)O[C@H](Cc3ccccc3)[C@@H]21.

What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is VMHDPSUNSBSFFO-VAGVIGDJSA-N. The full InChI is InChI=1S/C48H54N4O14/c1-60-30-10-9-26-36-32(17-24-7-3-2-4-8-24)62-33-18-31-27(28(22-52-21-25-11-14-51-29(25)23-52)37(33)41(36)65-39(26)40(30)61-16-15-53)20-47(12-5-6-13-47)48(59)44(58)38(57)42(66-46(48)63-31)43(45(49)50)64-35(56)19-34(54)55/h2-4,7-11,14,18,21,23,32,36,38,41-46,51,53,57-59H,5-6,12-13,15-17,19-20,22,49-50H2,1H3,(H,54,55)/t32-,36-,38-,41-,42+,43+,44+,46-,48-/m1/s1.

What are the key properties of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 910.97 g/mol, XLogP of 2.92, 13 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-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162829138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).