[32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate

C63H91ClO34S — CID 58882408

About [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate

[32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (PubChem CID 58882408) has the molecular formula C63H91ClO34S and a molecular weight of 1459.91 g/mol. Its IUPAC name is [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.

Molecular Properties

• Compound Name: [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
• PubChem CID: 58882408
• Molecular Formula: C63H91ClO34S
• Molecular Weight: 1459.91 g/mol
• Exact Mass: 1458.48
• IUPAC Name: [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
• SMILES: CC1(C)C(=O)C(CC#CCCCC(=O)OC2C(O)C3OC(CO)C2OC2OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O3)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C2O)C(CCC(O)CCc2sc3ccccc3c2Cl)C1O
• InChI: InChI=1S/C63H91ClO34S/c1-63(2)55(84)24(25(56(63)85)15-13-23(71)14-16-34-36(64)26-10-7-8-11-33(26)99-34)9-5-3-4-6-12-35(72)92-54-47(83)62-91-32(22-70)53(54)98-61-46(82)41(77)51(30(20-68)90-61)96-59-44(80)39(75)49(28(18-66)88-59)94-57-42(78)37(73)48(27(17-65)86-57)93-58-43(79)38(74)50(29(19-67)87-58)95-60-45(81)40(76)52(97-62)31(21-69)89-60/h7-8,10-11,23-25,27-32,37-54,56-62,65-71,73-83,85H,4,6,9,12-22H2,1-2H3
• InChIKey: YCYKIZRRZUKUAY-UHFFFAOYSA-N
• XLogP: -7.10
• TPSA: 538.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.91
LogP ≤ 5	-7.10
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?

The IUPAC name of [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (CID 58882408) is [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.

What is the SMILES notation for [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?

The canonical SMILES for [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is CC1(C)C(=O)C(CC#CCCCC(=O)OC2C(O)C3OC(CO)C2OC2OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O3)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C2O)C(CCC(O)CCc2sc3ccccc3c2Cl)C1O.

What is the InChIKey of [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?

The InChIKey is YCYKIZRRZUKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H91ClO34S/c1-63(2)55(84)24(25(56(63)85)15-13-23(71)14-16-34-36(64)26-10-7-8-11-33(26)99-34)9-5-3-4-6-12-35(72)92-54-47(83)62-91-32(22-70)53(54)98-61-46(82)41(77)51(30(20-68)90-61)96-59-44(80)39(75)49(28(18-66)88-59)94-57-42(78)37(73)48(27(17-65)86-57)93-58-43(79)38(74)50(29(19-67)87-58)95-60-45(81)40(76)52(97-62)31(21-69)89-60/h7-8,10-11,23-25,27-32,37-54,56-62,65-71,73-83,85H,4,6,9,12-22H2,1-2H3.

What are the key properties of [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?

[32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate has a molecular weight of 1459.91 g/mol, XLogP of -7.10, 17 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl] 7-[5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypentyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is sourced from PubChem (CID 58882408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).