[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate

C38H56N2O8 — CID 118736972

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate (PubChem CID 118736972) has the molecular formula C38H56N2O8 and a molecular weight of 668.87 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate
• PubChem CID: 118736972
• Molecular Formula: C38H56N2O8
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.40
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C38H56N2O8/c1-20(2)21-9-12-38(33(46)48-32-30(45)29(44)28(43)24(18-41)47-32)14-13-36(5)22(27(21)38)7-8-26-34(3)17-23-31(40-16-15-39-23)35(4,19-42)25(34)10-11-37(26,36)6/h15-16,21-22,24-30,32,41-45H,1,7-14,17-19H2,2-6H3/t21-,22+,24+,25+,26+,27+,28+,29-,30+,32-,34-,35-,36+,37+,38-/m0/s1
• InChIKey: ONKWRNALRAGCAP-KSDYNKMNSA-N
• XLogP: 3.46
• TPSA: 162.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate (CID 118736972) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

The InChIKey is ONKWRNALRAGCAP-KSDYNKMNSA-N. The full InChI is InChI=1S/C38H56N2O8/c1-20(2)21-9-12-38(33(46)48-32-30(45)29(44)28(43)24(18-41)47-32)14-13-36(5)22(27(21)38)7-8-26-34(3)17-23-31(40-16-15-39-23)35(4,19-42)25(34)10-11-37(26,36)6/h15-16,21-22,24-30,32,41-45H,1,7-14,17-19H2,2-6H3/t21-,22+,24+,25+,26+,27+,28+,29-,30+,32-,34-,35-,36+,37+,38-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate has a molecular weight of 668.87 g/mol, XLogP of 3.46, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate is sourced from PubChem (CID 118736972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).