(1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one

C53H66N2O10S4 — CID 162902213

About (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one

(1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one (PubChem CID 162902213) has the molecular formula C53H66N2O10S4 and a molecular weight of 1019.38 g/mol. Its IUPAC name is (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one.

Molecular Properties

• Compound Name: (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one
• PubChem CID: 162902213
• Molecular Formula: C53H66N2O10S4
• Molecular Weight: 1019.38 g/mol
• Exact Mass: 1018.36
• IUPAC Name: (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one
• SMILES: COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSS[C@]13CC[C@@H](C[C@H]1O)[C@@H](CC(=O)CC2)O[C@@H]1N[C@@H](CCCO)[C@H](CSSC3)C[C@@H]2c3c1cc(CO)c(NCC(C)=O)c3CC[C@@H]2CO
• InChI: InChI=1S/C53H66N2O10S4/c1-29(59)23-54-50-34(25-58)18-42-49-39(50)13-8-33(24-57)41(49)19-35-26-66-68-28-53-16-15-32(20-47(53)63)46(65-52(42)55-44(35)4-3-17-56)22-37(61)11-6-31-9-14-45(62)51(64-2)48(31)38-12-7-30-5-10-36(60)21-40(30)43(38)27-67-69-53/h5,7,9-10,12,14,18,21,32-33,35,41,44,46-47,52,54-58,60,62-63H,3-4,6,8,11,13,15-17,19-20,22-28H2,1-2H3/t32-,33+,35-,41-,44-,46+,47+,52-,53-/m0/s1
• InChIKey: OXBOHMCXVDKDJZ-YCYSHCLESA-N
• XLogP: 8.97
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.38
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one?

The IUPAC name of (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one (CID 162902213) is (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one.

What is the SMILES notation for (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one?

The canonical SMILES for (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSS[C@]13CC[C@@H](C[C@H]1O)[C@@H](CC(=O)CC2)O[C@@H]1N[C@@H](CCCO)[C@H](CSSC3)C[C@@H]2c3c1cc(CO)c(NCC(C)=O)c3CC[C@@H]2CO.

What is the InChIKey of (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one?

The InChIKey is OXBOHMCXVDKDJZ-YCYSHCLESA-N. The full InChI is InChI=1S/C53H66N2O10S4/c1-29(59)23-54-50-34(25-58)18-42-49-39(50)13-8-33(24-57)41(49)19-35-26-66-68-28-53-16-15-32(20-47(53)63)46(65-52(42)55-44(35)4-3-17-56)22-37(61)11-6-31-9-14-45(62)51(64-2)48(31)38-12-7-30-5-10-36(60)21-40(30)43(38)27-67-69-53/h5,7,9-10,12,14,18,21,32-33,35,41,44,46-47,52,54-58,60,62-63H,3-4,6,8,11,13,15-17,19-20,22-28H2,1-2H3/t32-,33+,35-,41-,44-,46+,47+,52-,53-/m0/s1.

What are the key properties of (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one?

(1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one has a molecular weight of 1019.38 g/mol, XLogP of 8.97, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one is sourced from PubChem (CID 162902213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).