(1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C48H72O17 — CID 126582007

IUPAC(1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILESC[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)CC(=O)CC(O)CCC(O)[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)O[C@H](C)[C@H]1O
InChIInChI=1S/C48H72O17/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)26-38(53)37(52)21-20-33(49)22-34(50)23-35(51)24-41(55)62-31(4)29(2)43(28)56/h6-19,28-33,35-40,42-45,47,49,51-54,56-58,61H,20-27H2,1-5H3,(H,59,60)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31-,32+,33?,35+,36-,37?,38+,39-,40-,42+,43+,44-,45-,47-,48+/m0/s1
InChIKeyKKMDPWNHWCIDLH-YAZKOHBJSA-N
MW921.09 g/mol
LogP2.23
Rot. Bonds3

About (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 126582007) has the molecular formula C48H72O17 and a molecular weight of 921.09 g/mol. Its IUPAC name is (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
PubChem CID126582007
Molecular FormulaC48H72O17
Molecular Weight921.09 g/mol
Exact Mass920.48
IUPAC Name(1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILESC[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)CC(=O)CC(O)CCC(O)[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)O[C@H](C)[C@H]1O
InChIInChI=1S/C48H72O17/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)26-38(53)37(52)21-20-33(49)22-34(50)23-35(51)24-41(55)62-31(4)29(2)43(28)56/h6-19,28-33,35-40,42-45,47,49,51-54,56-58,61H,20-27H2,1-5H3,(H,59,60)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31-,32+,33?,35+,36-,37?,38+,39-,40-,42+,43+,44-,45-,47-,48+/m0/s1
InChIKeyKKMDPWNHWCIDLH-YAZKOHBJSA-N
XLogP2.23
TPSA290.43 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.09
LogP ≤ 52.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The IUPAC name of (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 126582007) is (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.
What is the SMILES notation for (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The canonical SMILES for (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is C[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)CC(=O)CC(O)CCC(O)[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)O[C@H](C)[C@H]1O.
What is the InChIKey of (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The InChIKey is KKMDPWNHWCIDLH-YAZKOHBJSA-N. The full InChI is InChI=1S/C48H72O17/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)26-38(53)37(52)21-20-33(49)22-34(50)23-35(51)24-41(55)62-31(4)29(2)43(28)56/h6-19,28-33,35-40,42-45,47,49,51-54,56-58,61H,20-27H2,1-5H3,(H,59,60)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31-,32+,33?,35+,36-,37?,38+,39-,40-,42+,43+,44-,45-,47-,48+/m0/s1.
What are the key properties of (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
(1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 921.09 g/mol, XLogP of 2.23, 3 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-1,3,4,7,11,17,37-heptahydroxy-15,16,18-trimethyl-9,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 126582007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).