(5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C76H98O9S — CID 101412250

About (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

(5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 101412250) has the molecular formula C76H98O9S and a molecular weight of 1187.68 g/mol. Its IUPAC name is (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

• Compound Name: (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
• PubChem CID: 101412250
• Molecular Formula: C76H98O9S
• Molecular Weight: 1187.68 g/mol
• Exact Mass: 1186.69
• IUPAC Name: (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C76H98O9S/c1-69(2,3)56-29-43-23-45-31-57(70(4,5)6)33-47(64(45)79)25-49-35-59(72(10,11)12)37-51(66(49)81)27-53-39-61(74(16,17)18)40-54(68(53)85-86(83,84)42-76-22-21-55(41-62(76)77)75(76,19)20)28-52-38-60(73(13,14)15)36-50(67(52)82)26-48-34-58(71(7,8)9)32-46(65(48)80)24-44(30-56)63(43)78/h29-40,55,78-82H,21-28,41-42H2,1-20H3/t55-,76-/m1/s1
• InChIKey: RCSQFCJMWOCCMM-NIYSVRPZSA-N
• XLogP: 16.96
• TPSA: 161.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.68
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The IUPAC name of (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 101412250) is (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

What is the SMILES notation for (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The canonical SMILES for (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The InChIKey is RCSQFCJMWOCCMM-NIYSVRPZSA-N. The full InChI is InChI=1S/C76H98O9S/c1-69(2,3)56-29-43-23-45-31-57(70(4,5)6)33-47(64(45)79)25-49-35-59(72(10,11)12)37-51(66(49)81)27-53-39-61(74(16,17)18)40-54(68(53)85-86(83,84)42-76-22-21-55(41-62(76)77)75(76,19)20)28-52-38-60(73(13,14)15)36-50(67(52)82)26-48-34-58(71(7,8)9)32-46(65(48)80)24-44(30-56)63(43)78/h29-40,55,78-82H,21-28,41-42H2,1-20H3/t55-,76-/m1/s1.

What are the key properties of (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

(5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 1187.68 g/mol, XLogP of 16.96, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[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-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 101412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).