(1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one

C51H64N2O10S4 — CID 162839700

About (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one

(1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one (PubChem CID 162839700) has the molecular formula C51H64N2O10S4 and a molecular weight of 993.34 g/mol. Its IUPAC name is (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one.

Molecular Properties

• Compound Name: (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one
• PubChem CID: 162839700
• Molecular Formula: C51H64N2O10S4
• Molecular Weight: 993.34 g/mol
• Exact Mass: 992.34
• IUPAC Name: (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),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](CCO)c2cc(NCC(C)=O)c(CO)cc21
• InChI: InChI=1S/C51H64N2O10S4/c1-29(57)24-52-44-23-40-32(14-17-55)18-35-26-64-66-28-51-15-13-33(20-47(51)61)46(63-50(41(40)19-34(44)25-56)53-43(35)4-3-16-54)22-37(59)10-6-31-8-12-45(60)49(62-2)48(31)38-11-7-30-5-9-36(58)21-39(30)42(38)27-65-67-51/h5,7-9,11-12,19,21,23,32-33,35,43,46-47,50,52-56,58,60-61H,3-4,6,10,13-18,20,22,24-28H2,1-2H3/t32-,33+,35+,43+,46-,47-,50+,51+/m1/s1
• InChIKey: DZIDHAUNYUWZSY-LUWBDLRTSA-N
• XLogP: 8.80
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	993.34
LogP ≤ 5	8.80
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,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one?

The IUPAC name of (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one (CID 162839700) is (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one.

What is the SMILES notation for (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one?

The canonical SMILES for (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),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](CCO)c2cc(NCC(C)=O)c(CO)cc21.

What is the InChIKey of (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one?

The InChIKey is DZIDHAUNYUWZSY-LUWBDLRTSA-N. The full InChI is InChI=1S/C51H64N2O10S4/c1-29(57)24-52-44-23-40-32(14-17-55)18-35-26-64-66-28-51-15-13-33(20-47(51)61)46(63-50(41(40)19-34(44)25-56)53-43(35)4-3-16-54)22-37(59)10-6-31-8-12-45(60)49(62-2)48(31)38-11-7-30-5-9-36(58)21-39(30)42(38)27-65-67-51/h5,7-9,11-12,19,21,23,32-33,35,43,46-47,50,52-56,58,60-61H,3-4,6,10,13-18,20,22,24-28H2,1-2H3/t32-,33+,35+,43+,46-,47-,50+,51+/m1/s1.

What are the key properties of (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one?

(1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one has a molecular weight of 993.34 g/mol, XLogP of 8.80, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one is sourced from PubChem (CID 162839700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).