(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid

C39H61NO14 — CID 20842429

IUPAC(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
SMILESCCCC1C/C=C\C=CC=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CCCC(=O)CC(O)C(CC)C(=O)O1
InChIInChI=1S/C39H61NO14/c1-4-14-27-17-11-9-7-6-8-10-12-18-28(54-39-36(48)34(40)35(47)23(3)52-39)22-32(46)33(37(49)50)31(45)21-26(43)19-24(41)15-13-16-25(42)20-30(44)29(5-2)38(51)53-27/h6-12,18,23-24,27-36,39,41,44-48H,4-5,13-17,19-22,40H2,1-3H3,(H,49,50)/b7-6?,10-8?,11-9-,18-12-
InChIKeyNFPGARBTLUEZRE-WVCVPFIMSA-N
MW767.91 g/mol
LogP1.55
Rot. Bonds6

About (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid

(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid (PubChem CID 20842429) has the molecular formula C39H61NO14 and a molecular weight of 767.91 g/mol. Its IUPAC name is (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid.

Molecular Properties

Compound Name(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
PubChem CID20842429
Molecular FormulaC39H61NO14
Molecular Weight767.91 g/mol
Exact Mass767.41
IUPAC Name(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
SMILESCCCC1C/C=C\C=CC=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CCCC(=O)CC(O)C(CC)C(=O)O1
InChIInChI=1S/C39H61NO14/c1-4-14-27-17-11-9-7-6-8-10-12-18-28(54-39-36(48)34(40)35(47)23(3)52-39)22-32(46)33(37(49)50)31(45)21-26(43)19-24(41)15-13-16-25(42)20-30(44)29(5-2)38(51)53-27/h6-12,18,23-24,27-36,39,41,44-48H,4-5,13-17,19-22,40H2,1-3H3,(H,49,50)/b7-6?,10-8?,11-9-,18-12-
InChIKeyNFPGARBTLUEZRE-WVCVPFIMSA-N
XLogP1.55
TPSA263.60 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 51.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?
The IUPAC name of (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid (CID 20842429) is (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid.
What is the SMILES notation for (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?
The canonical SMILES for (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid is CCCC1C/C=C\C=CC=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CCCC(=O)CC(O)C(CC)C(=O)O1.
What is the InChIKey of (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?
The InChIKey is NFPGARBTLUEZRE-WVCVPFIMSA-N. The full InChI is InChI=1S/C39H61NO14/c1-4-14-27-17-11-9-7-6-8-10-12-18-28(54-39-36(48)34(40)35(47)23(3)52-39)22-32(46)33(37(49)50)31(45)21-26(43)19-24(41)15-13-16-25(42)20-30(44)29(5-2)38(51)53-27/h6-12,18,23-24,27-36,39,41,44-48H,4-5,13-17,19-22,40H2,1-3H3,(H,49,50)/b7-6?,10-8?,11-9-,18-12-.
What are the key properties of (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?
(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid has a molecular weight of 767.91 g/mol, XLogP of 1.55, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid is sourced from PubChem (CID 20842429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).