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

C61H71N5O7 — CID 163161616

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

(1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one (PubChem CID 163161616) has the molecular formula C61H71N5O7 and a molecular weight of 986.27 g/mol. Its IUPAC name is (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one.

Molecular Properties

• Compound Name: (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one
• PubChem CID: 163161616
• Molecular Formula: C61H71N5O7
• Molecular Weight: 986.27 g/mol
• Exact Mass: 985.54
• IUPAC Name: (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one
• SMILES: CCNC[C@H]1[C@H]([C@H]2CC[C@@]3(C#C[C@H](C[C@H](O)[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]4C=Cc5c[nH]c6c5[C@@H]4[C@H]3[C@@H]2[C@H]61
• InChI: InChI=1S/C61H71N5O7/c1-3-63-31-45-44(21-40-30-65-46-28-47(67)41-12-10-39-29-66-60-56(39)57(41)59(46)55(40)58(45)60)37-15-18-61(53(72)24-37)17-14-36(43-27-50(70)51(73-2)23-35(43)11-13-52(61)71)22-48(68)49(69)26-42(38-16-19-64-54(62)25-38)34-9-8-32-6-4-5-7-33(32)20-34/h4-10,12,16,20,23,25,27,29,36-37,40-42,44-46,48-49,53,55,57-59,63-66,68-70,72H,3,11,13,15,18-19,21-22,24,26,28,30-31,62H2,1-2H3/t36-,37+,40-,41+,42+,44+,45+,46-,48+,49-,53-,55+,57-,58-,59-,61-/m1/s1
• InChIKey: RFLRQHNSWNXNQE-YZUOFSDBSA-N
• XLogP: 6.81
• TPSA: 202.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.27
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

The IUPAC name of (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one (CID 163161616) is (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one.

What is the SMILES notation for (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

The canonical SMILES for (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one is CCNC[C@H]1[C@H]([C@H]2CC[C@@]3(C#C[C@H](C[C@H](O)[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]4C=Cc5c[nH]c6c5[C@@H]4[C@H]3[C@@H]2[C@H]61.

What is the InChIKey of (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

The InChIKey is RFLRQHNSWNXNQE-YZUOFSDBSA-N. The full InChI is InChI=1S/C61H71N5O7/c1-3-63-31-45-44(21-40-30-65-46-28-47(67)41-12-10-39-29-66-60-56(39)57(41)59(46)55(40)58(45)60)37-15-18-61(53(72)24-37)17-14-36(43-27-50(70)51(73-2)23-35(43)11-13-52(61)71)22-48(68)49(69)26-42(38-16-19-64-54(62)25-38)34-9-8-32-6-4-5-7-33(32)20-34/h4-10,12,16,20,23,25,27,29,36-37,40-42,44-46,48-49,53,55,57-59,63-66,68-70,72H,3,11,13,15,18-19,21-22,24,26,28,30-31,62H2,1-2H3/t36-,37+,40-,41+,42+,44+,45+,46-,48+,49-,53-,55+,57-,58-,59-,61-/m1/s1.

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

(1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one has a molecular weight of 986.27 g/mol, XLogP of 6.81, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,10R,13R,16S,18S,19S,20S,21R)-18-[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-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]-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one is sourced from PubChem (CID 163161616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).