20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione

C55H65N3O8S2 — CID 162797734

About 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione

20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione (PubChem CID 162797734) has the molecular formula C55H65N3O8S2 and a molecular weight of 960.27 g/mol. Its IUPAC name is 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione.

Molecular Properties

• Compound Name: 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
• PubChem CID: 162797734
• Molecular Formula: C55H65N3O8S2
• Molecular Weight: 960.27 g/mol
• Exact Mass: 959.42
• IUPAC Name: 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
• SMILES: NC(N)c1cc2c3cc1CSSCC1CC(C4CCC5CCCC5(CC(O)CO)C4)(C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C3CC(=O)c3cc[nH]c3CC#C2)CC1O
• InChI: InChI=1S/C55H65N3O8S2/c56-53(57)44-23-35-3-1-5-47-42(15-19-58-47)50(64)25-45-43(35)24-36(44)31-67-68-32-37-26-55(29-51(37)65,39-10-9-38-4-2-17-54(38,27-39)28-41(61)30-59)18-14-40(60)11-6-33-8-13-49(63)52(22-33)66-20-16-34-7-12-48(62)46(45)21-34/h7-8,12-15,18-19,21-24,37-39,41,45,51,53,58-59,61-63,65H,2,4-6,9-11,16-17,20,25-32,56-57H2
• InChIKey: GCSFTFKWKNEHMH-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 212.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.27
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

The IUPAC name of 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione (CID 162797734) is 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione.

What is the SMILES notation for 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

The canonical SMILES for 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione is NC(N)c1cc2c3cc1CSSCC1CC(C4CCC5CCCC5(CC(O)CO)C4)(C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C3CC(=O)c3cc[nH]c3CC#C2)CC1O.

What is the InChIKey of 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

The InChIKey is GCSFTFKWKNEHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N3O8S2/c56-53(57)44-23-35-3-1-5-47-42(15-19-58-47)50(64)25-45-43(35)24-36(44)31-67-68-32-37-26-55(29-51(37)65,39-10-9-38-4-2-17-54(38,27-39)28-41(61)30-59)18-14-40(60)11-6-33-8-13-49(63)52(22-33)66-20-16-34-7-12-48(62)46(45)21-34/h7-8,12-15,18-19,21-24,37-39,41,45,51,53,58-59,61-63,65H,2,4-6,9-11,16-17,20,25-32,56-57H2.

What are the key properties of 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione has a molecular weight of 960.27 g/mol, XLogP of 8.32, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione is sourced from PubChem (CID 162797734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).