(1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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

C54H57NO8S4 — CID 162797374

About (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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 162797374) has the molecular formula C54H57NO8S4 and a molecular weight of 976.32 g/mol. Its IUPAC name is (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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: 162797374
• Molecular Formula: C54H57NO8S4
• Molecular Weight: 976.32 g/mol
• Exact Mass: 975.30
• IUPAC Name: (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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: CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)O[C@@H]2C[C@H]3c5c-4ccc4cccc(c54)[C@@H](SSCCC[C@H]2O)[C@H]3O)c2c(c1O)Cc1cccc(c1)[C@@H](NC1CCCCC1)CSSC2
• InChI: InChI=1S/C54H57NO8S4/c1-27(2)19-31-22-36(38-25-65-66-26-39(55-32-12-4-3-5-13-32)30-11-6-9-28(20-30)21-35(38)48(31)58)52-51(61)50(60)47-43(63-52)24-41(57)46-33-17-16-29-10-7-14-34-44(29)45(33)37-23-42(62-53(46)47)40(56)15-8-18-64-67-54(34)49(37)59/h6-7,9-11,14,16-17,20,22,24,27,32,37,39-40,42,49,54-59,61H,3-5,8,12-13,15,18-19,21,23,25-26H2,1-2H3/t37-,39-,40+,42+,49-,54+/m0/s1
• InChIKey: AXVWGNVFNUIIHZ-GBPCJQFCSA-N
• XLogP: 12.23
• TPSA: 152.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.32
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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 162797374) is (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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)O[C@@H]2C[C@H]3c5c-4ccc4cccc(c54)[C@@H](SSCCC[C@H]2O)[C@H]3O)c2c(c1O)Cc1cccc(c1)[C@@H](NC1CCCCC1)CSSC2.

What is the InChIKey of (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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 AXVWGNVFNUIIHZ-GBPCJQFCSA-N. The full InChI is InChI=1S/C54H57NO8S4/c1-27(2)19-31-22-36(38-25-65-66-26-39(55-32-12-4-3-5-13-32)30-11-6-9-28(20-30)21-35(38)48(31)58)52-51(61)50(60)47-43(63-52)24-41(57)46-33-17-16-29-10-7-14-34-44(29)45(33)37-23-42(62-53(46)47)40(56)15-8-18-64-67-54(34)49(37)59/h6-7,9-11,14,16-17,20,22,24,27,32,37,39-40,42,49,54-59,61H,3-5,8,12-13,15,18-19,21,23,25-26H2,1-2H3/t37-,39-,40+,42+,49-,54+/m0/s1.

What are the key properties of (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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 976.32 g/mol, XLogP of 12.23, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,23R,24R,30R,31S)-17-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-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 162797374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).