5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide

C72H102N6O30S6 — CID 14639715

About 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide

5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide (PubChem CID 14639715) has the molecular formula C72H102N6O30S6 and a molecular weight of 1724.02 g/mol. Its IUPAC name is 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide.

Molecular Properties

• Compound Name: 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide
• PubChem CID: 14639715
• Molecular Formula: C72H102N6O30S6
• Molecular Weight: 1724.02 g/mol
• Exact Mass: 1722.50
• IUPAC Name: 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide
• SMILES: COc1c2cc(S(=O)(=O)N(CCO)CCO)cc1Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)C2
• InChI: InChI=1S/C72H102N6O30S6/c1-103-67-49-31-51-39-62(110(93,94)74(9-21-81)10-22-82)41-53(68(51)104-2)33-55-43-64(112(97,98)76(13-25-85)14-26-86)45-57(70(55)106-4)35-59-47-66(114(101,102)78(17-29-89)18-30-90)48-60(72(59)108-6)36-58-46-65(113(99,100)77(15-27-87)16-28-88)44-56(71(58)107-5)34-54-42-63(111(95,96)75(11-23-83)12-24-84)40-52(69(54)105-3)32-50(67)38-61(37-49)109(91,92)73(7-19-79)8-20-80/h37-48,79-90H,7-36H2,1-6H3
• InChIKey: NEHGFXPTQUPYSX-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 522.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.02
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide?

The IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide (CID 14639715) is 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide.

What is the SMILES notation for 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide?

The canonical SMILES for 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide is COc1c2cc(S(=O)(=O)N(CCO)CCO)cc1Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1OC)C2.

What is the InChIKey of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide?

The InChIKey is NEHGFXPTQUPYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H102N6O30S6/c1-103-67-49-31-51-39-62(110(93,94)74(9-21-81)10-22-82)41-53(68(51)104-2)33-55-43-64(112(97,98)76(13-25-85)14-26-86)45-57(70(55)106-4)35-59-47-66(114(101,102)78(17-29-89)18-30-90)48-60(72(59)108-6)36-58-46-65(113(99,100)77(15-27-87)16-28-88)44-56(71(58)107-5)34-54-42-63(111(95,96)75(11-23-83)12-24-84)40-52(69(54)105-3)32-50(67)38-61(37-49)109(91,92)73(7-19-79)8-20-80/h37-48,79-90H,7-36H2,1-6H3.

What are the key properties of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide?

5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide has a molecular weight of 1724.02 g/mol, XLogP of -2.55, 42 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N,29-N,29-N,35-N,35-N-dodecakis(2-hydroxyethyl)-37,38,39,40,41,42-hexamethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonamide is sourced from PubChem (CID 14639715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).