(1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one

C69H87N5O9 — CID 163182500

About (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one

(1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one (PubChem CID 163182500) has the molecular formula C69H87N5O9 and a molecular weight of 1130.48 g/mol. Its IUPAC name is (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one.

Molecular Properties

• Compound Name: (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one
• PubChem CID: 163182500
• Molecular Formula: C69H87N5O9
• Molecular Weight: 1130.48 g/mol
• Exact Mass: 1129.65
• IUPAC Name: (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one
• SMILES: CCNC[C@H]1[C@@H]2c3[nH]cc4c3[C@@H]3[C@H]5[C@@H]2[C@H]([C@@H](CCC(O)O)[C@@H]1[C@H]1CC[C@@]2(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C6=CCNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC2=O)[C@H](O)C1)C1(CCCCC1)N[C@H]5CC(=O)[C@@H]3CC4
• InChI: InChI=1S/C69H87N5O9/c1-3-71-36-49-60(46(16-18-59(81)82)66-65-63(49)67-61-44(35-73-67)13-15-45-51(75)34-50(64(65)62(45)61)74-69(66)22-7-4-8-23-69)43-20-25-68(57(80)30-43)24-19-41(48-33-54(78)55(83-2)29-40(48)14-17-56(68)79)28-52(76)53(77)32-47(42-21-26-72-58(70)31-42)39-12-11-37-9-5-6-10-38(37)27-39/h5-6,9-12,21,27,29,31,33,35,41,43,45-47,49-50,52-53,57,59-60,62-66,71-74,76-78,80-82H,3-4,7-8,13-18,20,22-23,25-26,28,30,32,34,36,70H2,1-2H3/t41-,43+,45+,46+,47+,49-,50+,52+,53-,57-,60+,62-,63+,64+,65-,66+,68-/m1/s1
• InChIKey: ZQWHYEVBIAKGPE-MECNSLKISA-N
• XLogP: 7.75
• TPSA: 242.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1130.48
LogP ≤ 5	7.75
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 (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one?

The IUPAC name of (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one (CID 163182500) is (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one.

What is the SMILES notation for (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one?

The canonical SMILES for (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one is CCNC[C@H]1[C@@H]2c3[nH]cc4c3[C@@H]3[C@H]5[C@@H]2[C@H]([C@@H](CCC(O)O)[C@@H]1[C@H]1CC[C@@]2(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C6=CCNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC2=O)[C@H](O)C1)C1(CCCCC1)N[C@H]5CC(=O)[C@@H]3CC4.

What is the InChIKey of (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one?

The InChIKey is ZQWHYEVBIAKGPE-MECNSLKISA-N. The full InChI is InChI=1S/C69H87N5O9/c1-3-71-36-49-60(46(16-18-59(81)82)66-65-63(49)67-61-44(35-73-67)13-15-45-51(75)34-50(64(65)62(45)61)74-69(66)22-7-4-8-23-69)43-20-25-68(57(80)30-43)24-19-41(48-33-54(78)55(83-2)29-40(48)14-17-56(68)79)28-52(76)53(77)32-47(42-21-26-72-58(70)31-42)39-12-11-37-9-5-6-10-38(37)27-39/h5-6,9-12,21,27,29,31,33,35,41,43,45-47,49-50,52-53,57,59-60,62-66,71-74,76-78,80-82H,3-4,7-8,13-18,20,22-23,25-26,28,30,32,34,36,70H2,1-2H3/t41-,43+,45+,46+,47+,49-,50+,52+,53-,57-,60+,62-,63+,64+,65-,66+,68-/m1/s1.

What are the key properties of (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one?

(1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one has a molecular weight of 1130.48 g/mol, XLogP of 7.75, 15 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,10R,13S,16S,17S,18S,19R,20R,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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)spiro[5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-diene-15,1'-cyclohexane]-11-one is sourced from PubChem (CID 163182500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).