(1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one

C61H73N5O6 — CID 163180554

About (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one

(1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one (PubChem CID 163180554) has the molecular formula C61H73N5O6 and a molecular weight of 972.28 g/mol. Its IUPAC name is (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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: (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one
• PubChem CID: 163180554
• Molecular Formula: C61H73N5O6
• Molecular Weight: 972.28 g/mol
• Exact Mass: 971.56
• IUPAC Name: (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one
• SMILES: CCNC[C@@H]1[C@@H]([C@H]2CC[C@]3(C#C[C@H](CC[C@H](O)C[C@H](C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)[C@H](O)C2)C[C@@H]2CN[C@H]3CC(=O)[C@H]4CCc5c[nH]c6c5[C@H]4[C@@H]3[C@H]2[C@H]61
• InChI: InChI=1S/C61H73N5O6/c1-3-63-32-47-46(23-41-31-65-48-29-49(68)43-14-11-40-30-66-60-56(40)57(43)59(48)55(41)58(47)60)38-17-20-61(53(71)25-38)19-16-34(45-28-50(69)51(72-2)24-37(45)12-15-52(61)70)10-13-42(67)27-44(39-18-21-64-54(62)26-39)36-9-8-33-6-4-5-7-35(33)22-36/h4-9,18,22,24,26,28,30,34,38,41-44,46-48,53,55,57-59,63-67,69,71H,3,10-15,17,20-21,23,25,27,29,31-32,62H2,1-2H3/t34-,38-,41+,42-,43+,44-,46+,47+,48-,53+,55+,57-,58+,59-,61-/m0/s1
• InChIKey: YYCNLVSVTSBXMH-RYDKJLMPSA-N
• XLogP: 7.76
• TPSA: 181.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.28
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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 (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one (CID 163180554) is (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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 (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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 (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one is CCNC[C@@H]1[C@@H]([C@H]2CC[C@]3(C#C[C@H](CC[C@H](O)C[C@H](C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)[C@H](O)C2)C[C@@H]2CN[C@H]3CC(=O)[C@H]4CCc5c[nH]c6c5[C@H]4[C@@H]3[C@H]2[C@H]61.

What is the InChIKey of (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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 YYCNLVSVTSBXMH-RYDKJLMPSA-N. The full InChI is InChI=1S/C61H73N5O6/c1-3-63-32-47-46(23-41-31-65-48-29-49(68)43-14-11-40-30-66-60-56(40)57(43)59(48)55(41)58(47)60)38-17-20-61(53(71)25-38)19-16-34(45-28-50(69)51(72-2)24-37(45)12-15-52(61)70)10-13-42(67)27-44(39-18-21-64-54(62)26-39)36-9-8-33-6-4-5-7-35(33)22-36/h4-9,18,22,24,26,28,30,34,38,41-44,46-48,53,55,57-59,63-67,69,71H,3,10-15,17,20-21,23,25,27,29,31-32,62H2,1-2H3/t34-,38-,41+,42-,43+,44-,46+,47+,48-,53+,55+,57-,58+,59-,61-/m0/s1.

What are the key properties of (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

(1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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 972.28 g/mol, XLogP of 7.76, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10S,13S,16S,18R,19R,20S,21S)-18-[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-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]-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 163180554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).