(1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C48H75NO16 — CID 163020613

About (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 163020613) has the molecular formula C48H75NO16 and a molecular weight of 922.12 g/mol. Its IUPAC name is (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-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,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 163020613
• Molecular Formula: C48H75NO16
• Molecular Weight: 922.12 g/mol
• Exact Mass: 921.51
• IUPAC Name: (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: CC[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2
• InChI: InChI=1S/C48H75NO16/c1-5-38-30(3)43(56)29(2)19-16-14-12-10-8-6-7-9-11-13-15-17-22-36(63-47-45(58)42(49)44(57)31(4)62-47)26-39-41(46(59)60)37(54)28-48(61,65-39)27-35(53)24-33(51)21-18-20-32(50)23-34(52)25-40(55)64-38/h6-17,19,22,29-39,41-45,47,50-54,56-58,61H,5,18,20-21,23-28,49H2,1-4H3,(H,59,60)/b7-6+,10-8+,11-9+,14-12+,15-13+,19-16+,22-17+/t29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1
• InChIKey: KPGSRZBTISTHDU-GSHFXXMMSA-N
• XLogP: 2.13
• TPSA: 299.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.12
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-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,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 163020613) is (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-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,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-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,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CC[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2.

What is the InChIKey of (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is KPGSRZBTISTHDU-GSHFXXMMSA-N. The full InChI is InChI=1S/C48H75NO16/c1-5-38-30(3)43(56)29(2)19-16-14-12-10-8-6-7-9-11-13-15-17-22-36(63-47-45(58)42(49)44(57)31(4)62-47)26-39-41(46(59)60)37(54)28-48(61,65-39)27-35(53)24-33(51)21-18-20-32(50)23-34(52)25-40(55)64-38/h6-17,19,22,29-39,41-45,47,50-54,56-58,61H,5,18,20-21,23-28,49H2,1-4H3,(H,59,60)/b7-6+,10-8+,11-9+,14-12+,15-13+,19-16+,22-17+/t29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1.

What are the key properties of (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

(1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-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 922.12 g/mol, XLogP of 2.13, 4 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,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-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-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 163020613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).