(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one

C57H63NO10S4 — CID 162795112

About (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one

(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one (PubChem CID 162795112) has the molecular formula C57H63NO10S4 and a molecular weight of 1050.40 g/mol. Its IUPAC name is (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one.

Molecular Properties

• Compound Name: (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one
• PubChem CID: 162795112
• Molecular Formula: C57H63NO10S4
• Molecular Weight: 1050.40 g/mol
• Exact Mass: 1049.33
• IUPAC Name: (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one
• SMILES: CN[C@H]1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)O[C@@H]3C[C@@H]4c6c-5cc5c7c(ccc(c67)[C@H](SSCCC[C@@H]3O)[C@H]4O)C[C@H](CCCO)[C@@H]5CCO)cc(CC(C)C)c(O)c2Cc2cccc1c2
• InChI: InChI=1S/C57H63NO10S4/c1-27(2)17-32-21-37(40-25-70-71-26-41(58-3)30-8-4-7-28(18-30)19-36(40)51(32)63)55-54(66)53(65)50-45(68-55)24-43(62)48-38-22-35-33(13-15-60)29(9-5-14-59)20-31-11-12-34-49(46(31)35)47(38)39-23-44(67-56(48)50)42(61)10-6-16-69-72-57(34)52(39)64/h4,7-8,11-12,18,21-22,24,27,29,33,39,41-42,44,52,57-64,66H,5-6,9-10,13-17,19-20,23,25-26H2,1-3H3/t29-,33-,39+,41-,42-,44+,52-,57-/m0/s1
• InChIKey: FZDLYBCSRLEYFL-GOLUJDMXSA-N
• XLogP: 10.94
• TPSA: 193.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.40
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

The IUPAC name of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one (CID 162795112) is (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one.

What is the SMILES notation for (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

The canonical SMILES for (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one is CN[C@H]1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)O[C@@H]3C[C@@H]4c6c-5cc5c7c(ccc(c67)[C@H](SSCCC[C@@H]3O)[C@H]4O)C[C@H](CCCO)[C@@H]5CCO)cc(CC(C)C)c(O)c2Cc2cccc1c2.

What is the InChIKey of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

The InChIKey is FZDLYBCSRLEYFL-GOLUJDMXSA-N. The full InChI is InChI=1S/C57H63NO10S4/c1-27(2)17-32-21-37(40-25-70-71-26-41(58-3)30-8-4-7-28(18-30)19-36(40)51(32)63)55-54(66)53(65)50-45(68-55)24-43(62)48-38-22-35-33(13-15-60)29(9-5-14-59)20-31-11-12-34-49(46(31)35)47(38)39-23-44(67-56(48)50)42(61)10-6-16-69-72-57(34)52(39)64/h4,7-8,11-12,18,21-22,24,27,29,33,39,41-42,44,52,57-64,66H,5-6,9-10,13-17,19-20,23,25-26H2,1-3H3/t29-,33-,39+,41-,42-,44+,52-,57-/m0/s1.

What are the key properties of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one has a molecular weight of 1050.40 g/mol, XLogP of 10.94, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[(13R)-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)-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one is sourced from PubChem (CID 162795112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).