disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)

C66H64N2Na2O20S3 — CID 159380195

About disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)

disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide) (PubChem CID 159380195) has the molecular formula C66H64N2Na2O20S3 and a molecular weight of 1347.41 g/mol. Its IUPAC name is disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide).

Molecular Properties

• Compound Name: disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)
• PubChem CID: 159380195
• Molecular Formula: C66H64N2Na2O20S3
• Molecular Weight: 1347.41 g/mol
• Exact Mass: 1346.30
• IUPAC Name: disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)
• SMILES: O=C(O)CCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1cc(O)ccc1-4)-c1ccc(O)cc1CC3.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[CH2-]CCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCC[CH2-])cc1CC4)C(=O)N(CCCC(C)=O)C3=O.[Na+].[Na+]
• InChI: InChI=1S/C35H35NO5.C28H23NO6.C3H6O3S.2Na.2O3S/c1-4-17-40-24-10-14-26-22(19-24)8-12-28-30(26)31-27-15-11-25(41-18-5-2)20-23(27)9-13-29(31)33-32(28)34(38)36(35(33)39)16-6-7-21(3)37;30-16-5-9-18-14(12-16)3-7-20-23(18)24-19-10-6-17(31)13-15(19)4-8-21(24)26-25(20)27(34)29(28(26)35)11-1-2-22(32)33;4-7(5)3-1-2-6-7;;;2*1-4(2)3/h10-11,14-15,19-20H,1-2,4-9,12-13,16-18H2,3H3;5-6,9-10,12-13,30-31H,1-4,7-8,11H2,(H,32,33);1-3H2;;;;/q-2;;;2*+1
• InChIKey: XKWQQPPKYDWIJQ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 333.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.41
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)?

The IUPAC name of disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide) (CID 159380195) is disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide).

What is the SMILES notation for disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)?

The canonical SMILES for disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide) is O=C(O)CCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1cc(O)ccc1-4)-c1ccc(O)cc1CC3.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[CH2-]CCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCC[CH2-])cc1CC4)C(=O)N(CCCC(C)=O)C3=O.[Na+].[Na+].

What is the InChIKey of disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)?

The InChIKey is XKWQQPPKYDWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO5.C28H23NO6.C3H6O3S.2Na.2O3S/c1-4-17-40-24-10-14-26-22(19-24)8-12-28-30(26)31-27-15-11-25(41-18-5-2)20-23(27)9-13-29(31)33-32(28)34(38)36(35(33)39)16-6-7-21(3)37;30-16-5-9-18-14(12-16)3-7-20-23(18)24-19-10-6-17(31)13-15(19)4-8-21(24)26-25(20)27(34)29(28(26)35)11-1-2-22(32)33;4-7(5)3-1-2-6-7;;;2*1-4(2)3/h10-11,14-15,19-20H,1-2,4-9,12-13,16-18H2,3H3;5-6,9-10,12-13,30-31H,1-4,7-8,11H2,(H,32,33);1-3H2;;;;/q-2;;;2*+1;;.

What are the key properties of disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide)?

disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide) has a molecular weight of 1347.41 g/mol, XLogP of 2.22, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-(6,22-dihydroxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid;oxathiolane 2,2-dioxide;14-(4-oxopentyl)-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione;bis(sulfur trioxide) is sourced from PubChem (CID 159380195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).