sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide

C72H80N3NaO12 — CID 161313828

About sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide

sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide (PubChem CID 161313828) has the molecular formula C72H80N3NaO12 and a molecular weight of 1202.43 g/mol. Its IUPAC name is sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide
• PubChem CID: 161313828
• Molecular Formula: C72H80N3NaO12
• Molecular Weight: 1202.43 g/mol
• Exact Mass: 1201.56
• IUPAC Name: sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide
• SMILES: COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.[Na+].[OH-]
• InChI: InChI=1S/C41H44N2O6.C31H35NO5.Na.H2O/c1-40(2,3)49-37(44)27-15-17-31-34(20-27)42-24-41(38(45)43-28(23-48-39(43)46)19-25-11-7-5-8-12-25)22-33(41)32-21-29(47-4)16-18-30(32)36(42)35(31)26-13-9-6-10-14-26;1-30(2,3)37-28(33)19-10-12-22-25(14-19)32-17-31(29(34)35)16-24(31)23-15-20(36-4)11-13-21(23)27(32)26(22)18-8-6-5-7-9-18;;/h5,7-8,11-12,15-18,20-21,26,28,33H,6,9-10,13-14,19,22-24H2,1-4H3;10-15,18,24H,5-9,16-17H2,1-4H3,(H,34,35);;1H2/q;;+1;/p-1/t28-,33-,41-;24-,31-;;/m11../s1
• InChIKey: VJFVUTIMFHBXBJ-CKHZPULXSA-M
• XLogP: 12.12
• TPSA: 194.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.43
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide?

The IUPAC name of sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide (CID 161313828) is sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide?

The canonical SMILES for sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide is COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide?

The InChIKey is VJFVUTIMFHBXBJ-CKHZPULXSA-M. The full InChI is InChI=1S/C41H44N2O6.C31H35NO5.Na.H2O/c1-40(2,3)49-37(44)27-15-17-31-34(20-27)42-24-41(38(45)43-28(23-48-39(43)46)19-25-11-7-5-8-12-25)22-33(41)32-21-29(47-4)16-18-30(32)36(42)35(31)26-13-9-6-10-14-26;1-30(2,3)37-28(33)19-10-12-22-25(14-19)32-17-31(29(34)35)16-24(31)23-15-20(36-4)11-13-21(23)27(32)26(22)18-8-6-5-7-9-18;;/h5,7-8,11-12,15-18,20-21,26,28,33H,6,9-10,13-14,19,22-24H2,1-4H3;10-15,18,24H,5-9,16-17H2,1-4H3,(H,34,35);;1H2/q;;+1;/p-1/t28-,33-,41-;24-,31-;;/m11../s1.

What are the key properties of sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide?

sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide has a molecular weight of 1202.43 g/mol, XLogP of 12.12, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide is sourced from PubChem (CID 161313828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).