20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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

C53H63N3O6S2 — CID 162802660

About 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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 162802660) has the molecular formula C53H63N3O6S2 and a molecular weight of 902.24 g/mol. Its IUPAC name is 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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: 162802660
• Molecular Formula: C53H63N3O6S2
• Molecular Weight: 902.24 g/mol
• Exact Mass: 901.42
• IUPAC Name: 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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)c1cc2c3cc1CSSCC1CCC(CCCCC(O)C4CCCC4)(C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C3CC(=O)c3cc[nH]c3CC#C2)C1
• InChI: InChI=1S/C53H63N3O6S2/c54-52(55)43-28-38-8-5-9-46-41(19-24-56-46)50(61)30-44-42(38)29-39(43)33-64-63-32-36-17-22-53(31-36,21-4-3-10-47(58)37-6-1-2-7-37)23-18-40(57)14-11-34-13-16-49(60)51(27-34)62-25-20-35-12-15-48(59)45(44)26-35/h12-13,15-16,18-19,23-24,26-29,36-37,44,47,52,56,58-60H,1-4,6-7,9-11,14,17,20-22,25,30-33,54-55H2
• InChIKey: HGHISAPJZDRBBV-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 171.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.24
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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 162802660) is 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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)c1cc2c3cc1CSSCC1CCC(CCCCC(O)C4CCCC4)(C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C3CC(=O)c3cc[nH]c3CC#C2)C1.

What is the InChIKey of 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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 HGHISAPJZDRBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63N3O6S2/c54-52(55)43-28-38-8-5-9-46-41(19-24-56-46)50(61)30-44-42(38)29-39(43)33-64-63-32-36-17-22-53(31-36,21-4-3-10-47(58)37-6-1-2-7-37)23-18-40(57)14-11-34-13-16-49(60)51(27-34)62-25-20-35-12-15-48(59)45(44)26-35/h12-13,15-16,18-19,23-24,26-29,36-37,44,47,52,56,58-60H,1-4,6-7,9-11,14,17,20-22,25,30-33,54-55H2.

What are the key properties of 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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 902.24 g/mol, XLogP of 10.13, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-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 162802660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).