[(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate

[(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate (PubChem CID 174012242) has the molecular formula C53H84N2O18 and a molecular weight of 1037.25 g/mol. Its IUPAC name is [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate.

Molecular Properties

Compound Name	[(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate
PubChem CID	174012242
Molecular Formula	C53H84N2O18
Molecular Weight	1037.25 g/mol
Exact Mass	1036.57
IUPAC Name	[(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate
SMILES	C[C@@H]1CCC2(C(=O)O[C@@H]3O[C@H](CO)C(NC(=O)CCCCCCCN)C(O)C3O[C@@H]3O[C@H](C)C(O[C@@H]4OC[C@@H](O)C(O)C4O)C(O)C3O)C(C1)C1=C3CC4C5(C)CCC(O)C(C)(C=O)[C@@H]5CC[C@@]34[C@]1(C)C[C@H]2O
InChI	InChI=1S/C53H84N2O18/c1-25-12-16-52(27(19-25)36-28-20-32-49(3)15-14-33(59)50(4,24-57)31(49)13-17-53(28,32)51(36,5)21-34(52)60)48(67)73-47-44(39(63)37(30(22-56)70-47)55-35(61)11-9-7-6-8-10-18-54)72-46-42(66)40(64)43(26(2)69-46)71-45-41(65)38(62)29(58)23-68-45/h24-27,29-34,37-47,56,58-60,62-66H,6-23,54H2,1-5H3,(H,55,61)/t25-,26-,27?,29-,30-,31-,32?,33?,34-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,49?,50?,51-,52?,53-/m1/s1
InChIKey	WUUWKSPCRXQSMP-GBFBSDHWSA-N
XLogP	0.35
TPSA	326.71 Å²
H-Bond Donors	11
H-Bond Acceptors	19
Rotatable Bonds	16
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.25
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate?

The IUPAC name of [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate (CID 174012242) is [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate.

What is the SMILES notation for [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate?

The canonical SMILES for [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate is C[C@@H]1CCC2(C(=O)O[C@@H]3O[C@H](CO)C(NC(=O)CCCCCCCN)C(O)C3O[C@@H]3O[C@H](C)C(O[C@@H]4OC[C@@H](O)C(O)C4O)C(O)C3O)C(C1)C1=C3CC4C5(C)CCC(O)C(C)(C=O)[C@@H]5CC[C@@]34[C@]1(C)C[C@H]2O.

What is the InChIKey of [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate?

The InChIKey is WUUWKSPCRXQSMP-GBFBSDHWSA-N. The full InChI is InChI=1S/C53H84N2O18/c1-25-12-16-52(27(19-25)36-28-20-32-49(3)15-14-33(59)50(4,24-57)31(49)13-17-53(28,32)51(36,5)21-34(52)60)48(67)73-47-44(39(63)37(30(22-56)70-47)55-35(61)11-9-7-6-8-10-18-54)72-46-42(66)40(64)43(26(2)69-46)71-45-41(65)38(62)29(58)23-68-45/h24-27,29-34,37-47,56,58-60,62-66H,6-23,54H2,1-5H3,(H,55,61)/t25-,26-,27?,29-,30-,31-,32?,33?,34-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,49?,50?,51-,52?,53-/m1/s1.

What are the key properties of [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate?

Where does this data come from?

All data for [(2S,6S)-5-(8-aminooctanoylamino)-3-[(2S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4R,8R,20R)-19-formyl-4,18-dihydroxy-2,8,15,19-tetramethylhexacyclo[10.10.0.01,14.02,11.05,10.015,20]docos-11-ene-5-carboxylate is sourced from PubChem (CID 174012242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).