(19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane

C49H78O17 — CID 160688042

IUPAC(19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane
SMILESC.CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(C)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
InChIInChI=1S/C48H74O17.CH4/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-36(64-47-45(58)30(3)44(57)32(5)63-47)25-40-42(46(59)60)39(54)27-48(61,65-40)26-35(51)23-38(53)37(52)21-20-33(49)22-34(50)24-41(55)62-31(4)29(2)43(28)56;/h6-19,28-40,42-45,47,49-54,56-58,61H,20-27H2,1-5H3,(H,59,60);1H4/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+;
InChIKeyRPAKALOBRJWOON-BBJPGHGSSA-N
MW939.15 g/mol
LogP2.66
Rot. Bonds3

About (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane

(19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane (PubChem CID 160688042) has the molecular formula C49H78O17 and a molecular weight of 939.15 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane.

Molecular Properties

Compound Name(19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane
PubChem CID160688042
Molecular FormulaC49H78O17
Molecular Weight939.15 g/mol
Exact Mass938.52
IUPAC Name(19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane
SMILESC.CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(C)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
InChIInChI=1S/C48H74O17.CH4/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-36(64-47-45(58)30(3)44(57)32(5)63-47)25-40-42(46(59)60)39(54)27-48(61,65-40)26-35(51)23-38(53)37(52)21-20-33(49)22-34(50)24-41(55)62-31(4)29(2)43(28)56;/h6-19,28-40,42-45,47,49-54,56-58,61H,20-27H2,1-5H3,(H,59,60);1H4/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+;
InChIKeyRPAKALOBRJWOON-BBJPGHGSSA-N
XLogP2.66
TPSA293.59 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.15
LogP ≤ 52.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane with MolForge

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Related Compounds

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 121291339
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 124708390
(1R,3R,5S,6S,9S,11S,15S,16S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 53486284
(1R,3S,5R,6R,9R,11R,15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 146986762
(1S,3S,5R,6S,9R,11S,15S,16S,17R,18S,33R,35S,36R,37S)-33-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 135799846
(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,37S)-33-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 89169095
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 90393619
(1S,3R,5S,6R,9S,11S,15R,16R,17R,18R,19Z,21Z,23Z,25E,27E,29E,31E,33R,35R,36S,37S)-33-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 124837590
(9R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 166905638
(1R,3S,5R,6S,9R,11R,15S,16S,17S,18S,19E,23E,27E,29E,31E,33S,35S,36R,37R)-33-[(2S,3S,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 24883793
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 91217489
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 10629638

Frequently Asked Questions

What is the IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane?
The IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane (CID 160688042) is (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane.
What is the SMILES notation for (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane?
The canonical SMILES for (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane is C.CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(C)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O.
What is the InChIKey of (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane?
The InChIKey is RPAKALOBRJWOON-BBJPGHGSSA-N. The full InChI is InChI=1S/C48H74O17.CH4/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-36(64-47-45(58)30(3)44(57)32(5)63-47)25-40-42(46(59)60)39(54)27-48(61,65-40)26-35(51)23-38(53)37(52)21-20-33(49)22-34(50)24-41(55)62-31(4)29(2)43(28)56;/h6-19,28-40,42-45,47,49-54,56-58,61H,20-27H2,1-5H3,(H,59,60);1H4/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+;.
What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane?
(19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane has a molecular weight of 939.15 g/mol, XLogP of 2.66, 3 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;methane is sourced from PubChem (CID 160688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).