18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one

C73H89N5O9 — CID 163125909

About 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one

18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one (PubChem CID 163125909) has the molecular formula C73H89N5O9 and a molecular weight of 1180.54 g/mol. Its IUPAC name is 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one.

Molecular Properties

• Compound Name: 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one
• PubChem CID: 163125909
• Molecular Formula: C73H89N5O9
• Molecular Weight: 1180.54 g/mol
• Exact Mass: 1179.67
• IUPAC Name: 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one
• SMILES: CCNCC1C2c3[nH]cc4c3C3C(CC4Cc4ccccc4)C(=O)CC4NCC(C(CCC(O)O)C1C1CCC5(C#CC(CC(O)C(O)CC(C6=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43
• InChI: InChI=1S/C73H89N5O9/c1-4-40-35-77-64(74)33-51(40)50(43-16-15-41-13-9-10-14-42(41)26-43)32-59(81)58(80)28-45-21-23-73(62(83)19-17-44-29-61(87-3)60(82)31-49(44)45)24-22-46(30-63(73)84)66-48(18-20-65(85)86)54-38-76-56-34-57(79)52-27-47(25-39-11-7-6-8-12-39)53-37-78-72-69(53)67(52)71(56)68(54)70(72)55(66)36-75-5-2/h6-16,26,29,31,33,37,45-48,50,52,54-56,58-59,63,65-68,70-71,75-78,80-82,84-86H,4-5,17-20,22,24-25,27-28,30,32,34-36,38,74H2,1-3H3
• InChIKey: DGYVBYUQAQDUPW-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 242.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.54
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

The IUPAC name of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one (CID 163125909) is 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one.

What is the SMILES notation for 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

The canonical SMILES for 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one is CCNCC1C2c3[nH]cc4c3C3C(CC4Cc4ccccc4)C(=O)CC4NCC(C(CCC(O)O)C1C1CCC5(C#CC(CC(O)C(O)CC(C6=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43.

What is the InChIKey of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

The InChIKey is DGYVBYUQAQDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H89N5O9/c1-4-40-35-77-64(74)33-51(40)50(43-16-15-41-13-9-10-14-42(41)26-43)32-59(81)58(80)28-45-21-23-73(62(83)19-17-44-29-61(87-3)60(82)31-49(44)45)24-22-46(30-63(73)84)66-48(18-20-65(85)86)54-38-76-56-34-57(79)52-27-47(25-39-11-7-6-8-12-39)53-37-78-72-69(53)67(52)71(56)68(54)70(72)55(66)36-75-5-2/h6-16,26,29,31,33,37,45-48,50,52,54-56,58-59,63,65-68,70-71,75-78,80-82,84-86H,4-5,17-20,22,24-25,27-28,30,32,34-36,38,74H2,1-3H3.

What are the key properties of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one has a molecular weight of 1180.54 g/mol, XLogP of 8.61, 18 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-8-benzyl-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one is sourced from PubChem (CID 163125909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).