5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid

C52H72N8O17S3 — CID 159432028

About 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid

5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid (PubChem CID 159432028) has the molecular formula C52H72N8O17S3 and a molecular weight of 1177.39 g/mol. Its IUPAC name is 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid
• PubChem CID: 159432028
• Molecular Formula: C52H72N8O17S3
• Molecular Weight: 1177.39 g/mol
• Exact Mass: 1176.42
• IUPAC Name: 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid
• SMILES: CC(O)[C@H]1CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCCNC(=O)CCOCCNC(=O)C5SCSC5C(=O)O)cc4c3C2)NC1=O
• InChI: InChI=1S/C52H72N8O17S3/c1-25-39(65)17-29-16-34-33-15-28(14-30(63)6-5-10-53-41(67)9-12-77-13-11-54-48(72)42-43(51(74)75)80-24-79-42)7-8-35(33)59-49(34)78-22-37(50(73)60-21-31(64)18-38(60)47(71)56-25)58-45(69)32(27(3)62)19-40(66)26(2)55-46(70)36(57-44(29)68)20-52(4,76)23-61/h7-8,15,25-27,29,31-32,36-38,42-43,59,61-62,64,76H,5-6,9-14,16-24H2,1-4H3,(H,53,67)(H,54,72)(H,55,70)(H,56,71)(H,57,68)(H,58,69)(H,74,75)/t25-,26-,27?,29+,31+,32+,36-,37+,38-,42?,43?,52+/m0/s1
• InChIKey: FXHOXCSCQSQHFO-RQMSGDHMSA-N
• XLogP: -1.77
• TPSA: 389.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.39
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid?

The IUPAC name of 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid (CID 159432028) is 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid.

What is the SMILES notation for 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid?

The canonical SMILES for 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid is CC(O)[C@H]1CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCCNC(=O)CCOCCNC(=O)C5SCSC5C(=O)O)cc4c3C2)NC1=O.

What is the InChIKey of 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid?

The InChIKey is FXHOXCSCQSQHFO-RQMSGDHMSA-N. The full InChI is InChI=1S/C52H72N8O17S3/c1-25-39(65)17-29-16-34-33-15-28(14-30(63)6-5-10-53-41(67)9-12-77-13-11-54-48(72)42-43(51(74)75)80-24-79-42)7-8-35(33)59-49(34)78-22-37(50(73)60-21-31(64)18-38(60)47(71)56-25)58-45(69)32(27(3)62)19-40(66)26(2)55-46(70)36(57-44(29)68)20-52(4,76)23-61/h7-8,15,25-27,29,31-32,36-38,42-43,59,61-62,64,76H,5-6,9-14,16-24H2,1-4H3,(H,53,67)(H,54,72)(H,55,70)(H,56,71)(H,57,68)(H,58,69)(H,74,75)/t25-,26-,27?,29+,31+,32+,36-,37+,38-,42?,43?,52+/m0/s1.

What are the key properties of 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid?

5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid has a molecular weight of 1177.39 g/mol, XLogP of -1.77, 18 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid is sourced from PubChem (CID 159432028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).