13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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

C52H55NO9S4 — CID 162795101

IUPAC13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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
SMILESCNC1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)OC3CC4c6c-5cc(CCCO)c5cccc(c65)C(SSCCCC3O)C4O)cc(CC(C)C)c(O)c2Cc2cccc1c2
InChIInChI=1S/C52H55NO9S4/c1-25(2)16-29-20-33(36-23-64-65-24-37(53-3)28-9-4-8-26(17-28)18-32(36)46(29)57)50-49(60)48(59)45-41(62-50)22-39(56)44-34-19-27(10-6-14-54)30-11-5-12-31-42(30)43(34)35-21-40(61-51(44)45)38(55)13-7-15-63-66-52(31)47(35)58/h4-5,8-9,11-12,17,19-20,22,25,35,37-38,40,47,52-58,60H,6-7,10,13-16,18,21,23-24H2,1-3H3
InChIKeyAUIPNDIKACUGRY-UHFFFAOYSA-N
MW966.28 g/mol
LogP10.45
Rot. Bonds7

About 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 162795101) has the molecular formula C52H55NO9S4 and a molecular weight of 966.28 g/mol. Its IUPAC name is 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 CID162795101
Molecular FormulaC52H55NO9S4
Molecular Weight966.28 g/mol
Exact Mass965.28
IUPAC Name13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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
SMILESCNC1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)OC3CC4c6c-5cc(CCCO)c5cccc(c65)C(SSCCCC3O)C4O)cc(CC(C)C)c(O)c2Cc2cccc1c2
InChIInChI=1S/C52H55NO9S4/c1-25(2)16-29-20-33(36-23-64-65-24-37(53-3)28-9-4-8-26(17-28)18-32(36)46(29)57)50-49(60)48(59)45-41(62-50)22-39(56)44-34-19-27(10-6-14-54)30-11-5-12-31-42(30)43(34)35-21-40(61-51(44)45)38(55)13-7-15-63-66-52(31)47(35)58/h4-5,8-9,11-12,17,19-20,22,25,35,37-38,40,47,52-58,60H,6-7,10,13-16,18,21,23-24H2,1-3H3
InChIKeyAUIPNDIKACUGRY-UHFFFAOYSA-N
XLogP10.45
TPSA172.85 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.28
LogP ≤ 510.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 162795101) is 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 CNC1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)OC3CC4c6c-5cc(CCCO)c5cccc(c65)C(SSCCCC3O)C4O)cc(CC(C)C)c(O)c2Cc2cccc1c2.
What is the InChIKey of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 AUIPNDIKACUGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55NO9S4/c1-25(2)16-29-20-33(36-23-64-65-24-37(53-3)28-9-4-8-26(17-28)18-32(36)46(29)57)50-49(60)48(59)45-41(62-50)22-39(56)44-34-19-27(10-6-14-54)30-11-5-12-31-42(30)43(34)35-21-40(61-51(44)45)38(55)13-7-15-63-66-52(31)47(35)58/h4-5,8-9,11-12,17,19-20,22,25,35,37-38,40,47,52-58,60H,6-7,10,13-16,18,21,23-24H2,1-3H3.
What are the key properties of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 966.28 g/mol, XLogP of 10.45, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-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 162795101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).