1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one

C56H66N3O8S2- — CID 162795454

About 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one

1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162795454) has the molecular formula C56H66N3O8S2- and a molecular weight of 973.29 g/mol. Its IUPAC name is 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

• Compound Name: 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
• PubChem CID: 162795454
• Molecular Formula: C56H66N3O8S2-
• Molecular Weight: 973.29 g/mol
• Exact Mass: 972.43
• IUPAC Name: 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
• SMILES: CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c3c2CSSCC(C)(O)CNCO3)c2cc(O)cc(C3(NC)CCCC3)c2)ccc(O)c1OC
• InChI: InChI=1S/C56H66N3O8S2/c1-5-36-12-13-37-10-6-7-11-44(37)45(36)28-47-38(14-16-49(61)53(47)66-4)23-41(22-35-18-21-58-30-35)51(63)29-52(64)46(40-24-42(27-43(60)25-40)56(57-3)19-8-9-20-56)26-39-15-17-50(62)54-48(39)31-68-69-33-55(2,65)32-59-34-67-54/h6-7,10-18,21,24-25,27,30,41,46,51,57,59-63,65H,5,8-9,19-20,22-23,26,28-29,31-34H2,1-4H3/q-1
• InChIKey: KXNNYICRHMZSAB-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 174.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.29
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

The IUPAC name of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (CID 162795454) is 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one.

What is the SMILES notation for 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

The canonical SMILES for 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c3c2CSSCC(C)(O)CNCO3)c2cc(O)cc(C3(NC)CCCC3)c2)ccc(O)c1OC.

What is the InChIKey of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

The InChIKey is KXNNYICRHMZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N3O8S2/c1-5-36-12-13-37-10-6-7-11-44(37)45(36)28-47-38(14-16-49(61)53(47)66-4)23-41(22-35-18-21-58-30-35)51(63)29-52(64)46(40-24-42(27-43(60)25-40)56(57-3)19-8-9-20-56)26-39-15-17-50(62)54-48(39)31-68-69-33-55(2,65)32-59-34-67-54/h6-7,10-18,21,24-25,27,30,41,46,51,57,59-63,65H,5,8-9,19-20,22-23,26,28-29,31-34H2,1-4H3/q-1.

What are the key properties of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 973.29 g/mol, XLogP of 9.38, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162795454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).