disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate

C92H140Na2O24 — CID 132577037

About disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate

disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate (PubChem CID 132577037) has the molecular formula C92H140Na2O24 and a molecular weight of 1676.09 g/mol. Its IUPAC name is disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate.

Molecular Properties

• Compound Name: disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
• PubChem CID: 132577037
• Molecular Formula: C92H140Na2O24
• Molecular Weight: 1676.09 g/mol
• Exact Mass: 1674.95
• IUPAC Name: disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
• SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](OC(=O)c3ccc(C(=O)O[C@@H]4C=C[C@]5(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]6O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]6C)[C@@H](C)C[C@H]5C)O[C@@]45CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O5)cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)C(C)C[C@@H]1C.[Na+].[Na+]
• InChI: InChI=1S/C92H142O24.2Na/c1-21-63(81(97)98)67-33-27-49(7)77(107-67)57(15)73(93)55(13)75(95)65(23-3)79-51(9)47-53(11)89(111-79)41-37-71(91(115-89)45-43-85(19,113-91)69-35-39-87(103,25-5)59(17)105-69)109-83(101)61-29-31-62(32-30-61)84(102)110-72-38-42-90(116-92(72)46-44-86(20,114-92)70-36-40-88(104,26-6)60(18)106-70)54(12)48-52(10)80(112-90)66(24-4)76(96)56(14)74(94)58(16)78-50(8)28-34-68(108-78)64(22-2)82(99)100;;/h29-32,37-38,41-42,49-60,63-74,77-80,93-94,103-104H,21-28,33-36,39-40,43-48H2,1-20H3,(H,97,98)(H,99,100);;/q;2*+1/p-2/t49-,50-,51-,52-,53+,54?,55-,56-,57-,58-,59-,60-,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,77+,78+,79-,80-,85-,86-,87+,88+,89-,90-,91-,92-;;/m0../s1
• InChIKey: FPWNNZJLSJHMHP-GNOAKVPHSA-L
• XLogP: 5.76
• TPSA: 340.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.09
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate?

The IUPAC name of disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate (CID 132577037) is disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate.

What is the SMILES notation for disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate?

The canonical SMILES for disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](OC(=O)c3ccc(C(=O)O[C@@H]4C=C[C@]5(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]6O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]6C)[C@@H](C)C[C@H]5C)O[C@@]45CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O5)cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)C(C)C[C@@H]1C.[Na+].[Na+].

What is the InChIKey of disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate?

The InChIKey is FPWNNZJLSJHMHP-GNOAKVPHSA-L. The full InChI is InChI=1S/C92H142O24.2Na/c1-21-63(81(97)98)67-33-27-49(7)77(107-67)57(15)73(93)55(13)75(95)65(23-3)79-51(9)47-53(11)89(111-79)41-37-71(91(115-89)45-43-85(19,113-91)69-35-39-87(103,25-5)59(17)105-69)109-83(101)61-29-31-62(32-30-61)84(102)110-72-38-42-90(116-92(72)46-44-86(20,114-92)70-36-40-88(104,26-6)60(18)106-70)54(12)48-52(10)80(112-90)66(24-4)76(96)56(14)74(94)58(16)78-50(8)28-34-68(108-78)64(22-2)82(99)100;;/h29-32,37-38,41-42,49-60,63-74,77-80,93-94,103-104H,21-28,33-36,39-40,43-48H2,1-20H3,(H,97,98)(H,99,100);;/q;2*+1/p-2/t49-,50-,51-,52-,53+,54?,55-,56-,57-,58-,59-,60-,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,77+,78+,79-,80-,85-,86-,87+,88+,89-,90-,91-,92-;;/m0../s1.

What are the key properties of disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate?

disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate has a molecular weight of 1676.09 g/mol, XLogP of 5.76, 28 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl]oxycarbonyl]benzoyl]oxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate is sourced from PubChem (CID 132577037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).