13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one

C48H48O10S2 — CID 162795109

IUPAC13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc(CCCO)c4cccc(c54)C(SSCCCC2O)C3O)cc(Cc2cccc(O)c2)c1O
InChIInChI=1S/C48H48O10S2/c1-23(2)15-26-18-28(19-27(42(26)53)16-24-7-3-9-29(50)17-24)46-45(56)44(55)41-37(58-46)22-35(52)40-32-20-25(8-5-13-49)30-10-4-11-31-38(30)39(32)33-21-36(57-47(40)41)34(51)12-6-14-59-60-48(31)43(33)54/h3-4,7,9-11,17-20,22-23,33-34,36,43,48-54,56H,5-6,8,12-16,21H2,1-2H3
InChIKeyZPOZSRMKOOJSFP-UHFFFAOYSA-N
MW849.04 g/mol
LogP9.00
Rot. Bonds8

About 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one

13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one (PubChem CID 162795109) has the molecular formula C48H48O10S2 and a molecular weight of 849.04 g/mol. Its IUPAC name is 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one.

Molecular Properties

Compound Name13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one
PubChem CID162795109
Molecular FormulaC48H48O10S2
Molecular Weight849.04 g/mol
Exact Mass848.27
IUPAC Name13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc(CCCO)c4cccc(c54)C(SSCCCC2O)C3O)cc(Cc2cccc(O)c2)c1O
InChIInChI=1S/C48H48O10S2/c1-23(2)15-26-18-28(19-27(42(26)53)16-24-7-3-9-29(50)17-24)46-45(56)44(55)41-37(58-46)22-35(52)40-32-20-25(8-5-13-49)30-10-4-11-31-38(30)39(32)33-21-36(57-47(40)41)34(51)12-6-14-59-60-48(31)43(33)54/h3-4,7,9-11,17-20,22-23,33-34,36,43,48-54,56H,5-6,8,12-16,21H2,1-2H3
InChIKeyZPOZSRMKOOJSFP-UHFFFAOYSA-N
XLogP9.00
TPSA181.05 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.04
LogP ≤ 59.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?
The IUPAC name of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one (CID 162795109) is 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one.
What is the SMILES notation for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?
The canonical SMILES for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one is CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc(CCCO)c4cccc(c54)C(SSCCCC2O)C3O)cc(Cc2cccc(O)c2)c1O.
What is the InChIKey of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?
The InChIKey is ZPOZSRMKOOJSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O10S2/c1-23(2)15-26-18-28(19-27(42(26)53)16-24-7-3-9-29(50)17-24)46-45(56)44(55)41-37(58-46)22-35(52)40-32-20-25(8-5-13-49)30-10-4-11-31-38(30)39(32)33-21-36(57-47(40)41)34(51)12-6-14-59-60-48(31)43(33)54/h3-4,7,9-11,17-20,22-23,33-34,36,43,48-54,56H,5-6,8,12-16,21H2,1-2H3.
What are the key properties of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?
13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one has a molecular weight of 849.04 g/mol, XLogP of 9.00, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]-9-(3-hydroxypropyl)-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one is sourced from PubChem (CID 162795109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).