(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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid

C47H71NO16 — CID 10056605

About (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid

(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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid (PubChem CID 10056605) has the molecular formula C47H71NO16 and a molecular weight of 906.08 g/mol. Its IUPAC name is (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid
• PubChem CID: 10056605
• Molecular Formula: C47H71NO16
• Molecular Weight: 906.08 g/mol
• Exact Mass: 905.48
• IUPAC Name: (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid
• SMILES: 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@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(=C[C@H](O)[C@H]2C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C
• InChI: InChI=1S/C47H71NO16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-47-45(58)42(48)44(57)30(4)62-47)26-39-41(46(59)60)38(54)25-35(63-39)22-33(51)23-37(53)36(52)20-19-31(49)21-32(50)24-40(55)61-29(3)28(2)43(27)56/h5-18,25,27-34,36-39,41-45,47,49-54,56-58H,19-24,26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-/m0/s1
• InChIKey: TUMWTQHHVNWOQH-ILLXWDEVSA-N
• XLogP: 1.52
• TPSA: 299.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.08
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid?

The IUPAC name of (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid (CID 10056605) is (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid.

What is the SMILES notation for (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid?

The canonical SMILES for (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-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@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(=C[C@H](O)[C@H]2C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C.

What is the InChIKey of (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid?

The InChIKey is TUMWTQHHVNWOQH-ILLXWDEVSA-N. The full InChI is InChI=1S/C47H71NO16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-47-45(58)42(48)44(57)30(4)62-47)26-39-41(46(59)60)38(54)25-35(63-39)22-33(51)23-37(53)36(52)20-19-31(49)21-32(50)24-40(55)61-29(3)28(2)43(27)56/h5-18,25,27-34,36-39,41-45,47,49-54,56-58H,19-24,26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-/m0/s1.

What are the key properties of (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid?

(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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid has a molecular weight of 906.08 g/mol, XLogP of 1.52, 3 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaene-36-carboxylic acid is sourced from PubChem (CID 10056605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).