(1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 162795102

About (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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

(1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 162795102) has the molecular formula C52H55NO9S4 and a molecular weight of 966.28 g/mol. Its IUPAC name is (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 Name: (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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: 162795102
• Molecular Formula: C52H55NO9S4
• Molecular Weight: 966.28 g/mol
• Exact Mass: 965.28
• IUPAC Name: (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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
• SMILES: CN[C@@H]1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)O[C@@H]3C[C@H]4c6c-5cc(CCCO)c5cccc(c65)[C@H](SSCCC[C@@H]3O)[C@H]4O)cc(CC(C)C)c(O)c2Cc2cccc1c2
• InChI: 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/t35-,37+,38-,40+,47-,52-/m0/s1
• InChIKey: AUIPNDIKACUGRY-JBESHWACSA-N
• XLogP: 10.45
• TPSA: 172.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.28
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 162795102) is (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 CN[C@@H]1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)O[C@@H]3C[C@H]4c6c-5cc(CCCO)c5cccc(c65)[C@H](SSCCC[C@@H]3O)[C@H]4O)cc(CC(C)C)c(O)c2Cc2cccc1c2.

What is the InChIKey of (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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-JBESHWACSA-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/t35-,37+,38-,40+,47-,52-/m0/s1.

What are the key properties of (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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?

(1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 (1S,23R,24S,30S,31S)-13,18,24,31-tetrahydroxy-17-[(13S)-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 162795102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).