[30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate

C52H58N4O10 — CID 162859200

About [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate

[30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate (PubChem CID 162859200) has the molecular formula C52H58N4O10 and a molecular weight of 899.05 g/mol. Its IUPAC name is [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate.

Molecular Properties

• Compound Name: [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate
• PubChem CID: 162859200
• Molecular Formula: C52H58N4O10
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.42
• IUPAC Name: [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate
• SMILES: CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2c4ccnc(N)c4C(CCc4ccc(O)cc4C2CO)CC(Cc2cnc4c(c2)CCC(C)N4)C1(C)O3)C1(O)CCCC1
• InChI: InChI=1S/C52H58N4O10/c1-4-38(52(63)14-5-6-15-52)50(62)65-40-22-36-45(61)43-39(60)21-33(24-57)64-47(43)44-42-34-13-16-54-48(53)41(34)29(10-9-28-11-12-32(59)20-35(28)37(42)25-58)19-31(51(40,3)66-46(36)44)18-27-17-30-8-7-26(2)56-49(30)55-23-27/h4,11-13,16-17,20-21,23,26,29,31,37,40,42,57-59,61,63H,5-10,14-15,18-19,22,24-25H2,1-3H3,(H2,53,54)(H,55,56)
• InChIKey: QENZWNTVVFRSEF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 230.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate?

The IUPAC name of [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate (CID 162859200) is [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate.

What is the SMILES notation for [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate?

The canonical SMILES for [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate is CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2c4ccnc(N)c4C(CCc4ccc(O)cc4C2CO)CC(Cc2cnc4c(c2)CCC(C)N4)C1(C)O3)C1(O)CCCC1.

What is the InChIKey of [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate?

The InChIKey is QENZWNTVVFRSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O10/c1-4-38(52(63)14-5-6-15-52)50(62)65-40-22-36-45(61)43-39(60)21-33(24-57)64-47(43)44-42-34-13-16-54-48(53)41(34)29(10-9-28-11-12-32(59)20-35(28)37(42)25-58)19-31(51(40,3)66-46(36)44)18-27-17-30-8-7-26(2)56-49(30)55-23-27/h4,11-13,16-17,20-21,23,26,29,31,37,40,42,57-59,61,63H,5-10,14-15,18-19,22,24-25H2,1-3H3,(H2,53,54)(H,55,56).

What are the key properties of [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate?

[30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate has a molecular weight of 899.05 g/mol, XLogP of 6.87, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [30-amino-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-14-[(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] 2-(1-hydroxycyclopentyl)but-2-enoate is sourced from PubChem (CID 162859200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).