2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine

C55H103N3O17 — CID 139033084

IUPAC2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
SMILESCCCCC1C(=O)OC(C(C)C(O)CCCN=C(N)N)C(C)/C=C(/C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(OC2OC(CO)C(O)C2O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26-
InChIKeyNYWSLZMTZNODJM-VGYJEUDWSA-N
MW1078.43 g/mol
LogP2.25
Rot. Bonds12

About 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine

2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine (PubChem CID 139033084) has the molecular formula C55H103N3O17 and a molecular weight of 1078.43 g/mol. Its IUPAC name is 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine.

Molecular Properties

Compound Name2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
PubChem CID139033084
Molecular FormulaC55H103N3O17
Molecular Weight1078.43 g/mol
Exact Mass1077.73
IUPAC Name2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
SMILESCCCCC1C(=O)OC(C(C)C(O)CCCN=C(N)N)C(C)/C=C(/C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(OC2OC(CO)C(O)C2O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26-
InChIKeyNYWSLZMTZNODJM-VGYJEUDWSA-N
XLogP2.25
TPSA372.15 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.43
LogP ≤ 52.25
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?
The IUPAC name of 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine (CID 139033084) is 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine.
What is the SMILES notation for 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?
The canonical SMILES for 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine is CCCCC1C(=O)OC(C(C)C(O)CCCN=C(N)N)C(C)/C=C(/C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(OC2OC(CO)C(O)C2O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.
What is the InChIKey of 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?
The InChIKey is NYWSLZMTZNODJM-VGYJEUDWSA-N. The full InChI is InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26-.
What are the key properties of 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?
2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine has a molecular weight of 1078.43 g/mol, XLogP of 2.25, 12 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine is sourced from PubChem (CID 139033084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).