sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate

C47H74NNaO17 — CID 133065719

IUPACsodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate
SMILESCC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)[O-].[Na+]
InChIInChI=1S/C47H75NO17.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56;/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60);/q;+1/p-1/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42?,43+,44-,46-,47?;/m0./s1
InChIKeyXOSFNZISTUHWSH-DRPGYVOWSA-M
MW948.09 g/mol
LogP-3.39
Rot. Bonds3

About sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate

sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate (PubChem CID 133065719) has the molecular formula C47H74NNaO17 and a molecular weight of 948.09 g/mol. Its IUPAC name is sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate.

Molecular Properties

Compound Namesodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate
PubChem CID133065719
Molecular FormulaC47H74NNaO17
Molecular Weight948.09 g/mol
Exact Mass947.49
IUPAC Namesodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate
SMILESCC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)[O-].[Na+]
InChIInChI=1S/C47H75NO17.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56;/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60);/q;+1/p-1/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42?,43+,44-,46-,47?;/m0./s1
InChIKeyXOSFNZISTUHWSH-DRPGYVOWSA-M
XLogP-3.39
TPSA322.44 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.09
LogP ≤ 5-3.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Analyze sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate?
The IUPAC name of sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate (CID 133065719) is sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate.
What is the SMILES notation for sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate?
The canonical SMILES for sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate is CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)[O-].[Na+].
What is the InChIKey of sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate?
The InChIKey is XOSFNZISTUHWSH-DRPGYVOWSA-M. The full InChI is InChI=1S/C47H75NO17.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56;/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60);/q;+1/p-1/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42?,43+,44-,46-,47?;/m0./s1.
What are the key properties of sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate?
sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate has a molecular weight of 948.09 g/mol, XLogP of -3.39, 3 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (19E,21E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate is sourced from PubChem (CID 133065719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).