[(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 170516719) has the molecular formula C53H86N2O18 and a molecular weight of 1039.27 g/mol. Its IUPAC name is [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name	[(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID	170516719
Molecular Formula	C53H86N2O18
Molecular Weight	1039.27 g/mol
Exact Mass	1038.59
IUPAC Name	[(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES	C[C@H]1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCN)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)C(C)(C=O)[C@@H]5CCC4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
InChI	InChI=1S/C53H86N2O18/c1-26-42(71-44-40(65)37(62)29(58)24-68-44)39(64)41(66)45(69-26)72-43-38(63)36(55-35(61)11-9-8-10-20-54)30(23-56)70-46(43)73-47(67)53-19-18-48(2,3)21-28(53)27-12-13-32-49(4)16-15-33(59)50(5,25-57)31(49)14-17-51(32,6)52(27,7)22-34(53)60/h12,25-26,28-34,36-46,56,58-60,62-66H,8-11,13-24,54H2,1-7H3,(H,55,61)/t26-,28?,29-,30-,31-,32?,33+,34+,36+,37?,38?,39?,40?,41?,42+,43?,44+,45+,46+,49?,50?,51?,52-,53-/m1/s1
InChIKey	CQRPUBXVANNQQV-XSQBZVCFSA-N
XLogP	0.60
TPSA	326.71 Å²
H-Bond Donors	11
H-Bond Acceptors	19
Rotatable Bonds	14
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.27
LogP ≤ 5	0.60
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,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 170516719) is [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@H]1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCN)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)C(C)(C=O)[C@@H]5CCC4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is CQRPUBXVANNQQV-XSQBZVCFSA-N. The full InChI is InChI=1S/C53H86N2O18/c1-26-42(71-44-40(65)37(62)29(58)24-68-44)39(64)41(66)45(69-26)72-43-38(63)36(55-35(61)11-9-8-10-20-54)30(23-56)70-46(43)73-47(67)53-19-18-48(2,3)21-28(53)27-12-13-32-49(4)16-15-33(59)50(5,25-57)31(49)14-17-51(32,6)52(27,7)22-34(53)60/h12,25-26,28-34,36-46,56,58-60,62-66H,8-11,13-24,54H2,1-7H3,(H,55,61)/t26-,28?,29-,30-,31-,32?,33+,34+,36+,37?,38?,39?,40?,41?,42+,43?,44+,45+,46+,49?,50?,51?,52-,53-/m1/s1.

What are the key properties of [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

Where does this data come from?

All data for [(2S,5R,6S)-5-(6-aminohexanoylamino)-3-[(2S,5R,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] (4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 170516719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).