(1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one

C68H87N5O8 — CID 163178247

About (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one

(1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one (PubChem CID 163178247) has the molecular formula C68H87N5O8 and a molecular weight of 1102.47 g/mol. Its IUPAC name is (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one.

Molecular Properties

• Compound Name: (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one
• PubChem CID: 163178247
• Molecular Formula: C68H87N5O8
• Molecular Weight: 1102.47 g/mol
• Exact Mass: 1101.66
• IUPAC Name: (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one
• SMILES: CCNC[C@H]1[C@@H]2c3[nH]ccc3[C@H]3CC(=O)C[C@H]4NC[C@@H]([C@@H](CCC5(O)CCCC5)[C@@H]1[C@H]1CC[C@@]5(C#C[C@H](C[C@H](O)[C@H](O)C[C@@H](C6=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)[C@H](O)C1)[C@H]2[C@@H]34
• InChI: InChI=1S/C68H87N5O8/c1-4-38-35-73-61(69)34-50(38)49(41-13-12-39-10-6-7-11-40(39)26-41)33-56(76)55(75)27-43-16-23-68(59(78)15-14-42-28-58(81-3)57(77)32-48(42)43)24-17-44(29-60(68)79)62-46(18-22-67(80)20-8-9-21-67)52-37-72-54-31-45(74)30-51-47-19-25-71-66(47)65(64(52)63(51)54)53(62)36-70-5-2/h6-7,10-13,19,25-26,28,32,34,43-44,46,49,51-56,60,62-65,70-73,75-77,79-80H,4-5,8-9,14-15,17-18,20-22,24,27,29-31,33,35-37,69H2,1-3H3/t43-,44+,46-,49-,51-,52+,53-,54-,55+,56-,60-,62+,63+,64+,65+,68-/m1/s1
• InChIKey: YCSPGKYFQGKWBC-GOOJCGDHSA-N
• XLogP: 8.65
• TPSA: 222.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1102.47
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

The IUPAC name of (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one (CID 163178247) is (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one.

What is the SMILES notation for (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

The canonical SMILES for (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one is CCNC[C@H]1[C@@H]2c3[nH]ccc3[C@H]3CC(=O)C[C@H]4NC[C@@H]([C@@H](CCC5(O)CCCC5)[C@@H]1[C@H]1CC[C@@]5(C#C[C@H](C[C@H](O)[C@H](O)C[C@@H](C6=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)[C@H](O)C1)[C@H]2[C@@H]34.

What is the InChIKey of (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

The InChIKey is YCSPGKYFQGKWBC-GOOJCGDHSA-N. The full InChI is InChI=1S/C68H87N5O8/c1-4-38-35-73-61(69)34-50(38)49(41-13-12-39-10-6-7-11-40(39)26-41)33-56(76)55(75)27-43-16-23-68(59(78)15-14-42-28-58(81-3)57(77)32-48(42)43)24-17-44(29-60(68)79)62-46(18-22-67(80)20-8-9-21-67)52-37-72-54-31-45(74)30-51-47-19-25-71-66(47)65(64(52)63(51)54)53(62)36-70-5-2/h6-7,10-13,19,25-26,28,32,34,43-44,46,49,51-56,60,62-65,70-73,75-77,79-80H,4-5,8-9,14-15,17-18,20-22,24,27,29-31,33,35-37,69H2,1-3H3/t43-,44+,46-,49-,51-,52+,53-,54-,55+,56-,60-,62+,63+,64+,65+,68-/m1/s1.

What are the key properties of (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

(1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one has a molecular weight of 1102.47 g/mol, XLogP of 8.65, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,11R,14S,15S,16S,17R,18S,19S)-16-[(1'S,3'R,8R,11S)-11-[(2S,3R,5R)-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]-17-(ethylaminomethyl)-15-[2-(1-hydroxycyclopentyl)ethyl]-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one is sourced from PubChem (CID 163178247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).