(1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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

C47H71N3O17 — CID 118524399

IUPAC(1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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
SMILESC[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]2O)C[C@@H]2O[C@](O)(CC(O)CC(O)[C@H](O)CCC(O)CC(O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C47H71N3O17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(66-46-44(60)41(49-50-48)43(59)30(4)65-46)24-38-40(45(61)62)37(56)26-47(63,67-38)25-33(53)22-36(55)35(54)20-19-31(51)21-32(52)23-39(57)64-29(3)28(2)42(27)58/h5-18,27-38,40-44,46,51-56,58-60,63H,19-26H2,1-4H3,(H,61,62)/b6-5+,9-7+,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
InChIKeyQTCDKICIJQLCPJ-IKKLSQQHSA-N
MW950.09 g/mol
LogP2.06
Rot. Bonds4

About (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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

(1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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 (PubChem CID 118524399) has the molecular formula C47H71N3O17 and a molecular weight of 950.09 g/mol. Its IUPAC name is (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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.

Molecular Properties

Compound Name(1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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
PubChem CID118524399
Molecular FormulaC47H71N3O17
Molecular Weight950.09 g/mol
Exact Mass949.48
IUPAC Name(1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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
SMILESC[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]2O)C[C@@H]2O[C@](O)(CC(O)CC(O)[C@H](O)CCC(O)CC(O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C47H71N3O17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(66-46-44(60)41(49-50-48)43(59)30(4)65-46)24-38-40(45(61)62)37(56)26-47(63,67-38)25-33(53)22-36(55)35(54)20-19-31(51)21-32(52)23-39(57)64-29(3)28(2)42(27)58/h5-18,27-38,40-44,46,51-56,58-60,63H,19-26H2,1-4H3,(H,61,62)/b6-5+,9-7+,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
InChIKeyQTCDKICIJQLCPJ-IKKLSQQHSA-N
XLogP2.06
TPSA342.35 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.09
LogP ≤ 52.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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?
The IUPAC name of (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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 118524399) is (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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.
What is the SMILES notation for (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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?
The canonical SMILES for (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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 is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]2O)C[C@@H]2O[C@](O)(CC(O)CC(O)[C@H](O)CCC(O)CC(O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O.
What is the InChIKey of (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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?
The InChIKey is QTCDKICIJQLCPJ-IKKLSQQHSA-N. The full InChI is InChI=1S/C47H71N3O17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(66-46-44(60)41(49-50-48)43(59)30(4)65-46)24-38-40(45(61)62)37(56)26-47(63,67-38)25-33(53)22-36(55)35(54)20-19-31(51)21-32(52)23-39(57)64-29(3)28(2)42(27)58/h5-18,27-38,40-44,46,51-56,58-60,63H,19-26H2,1-4H3,(H,61,62)/b6-5+,9-7+,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 (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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?
(1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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 has a molecular weight of 950.09 g/mol, XLogP of 2.06, 4 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-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 is sourced from PubChem (CID 118524399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).