(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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

C56H89NO22 — CID 72543763

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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 72543763) has the molecular formula C56H89NO22 and a molecular weight of 1128.31 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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: 72543763
• Molecular Formula: C56H89NO22
• Molecular Weight: 1128.31 g/mol
• Exact Mass: 1127.59
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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
• SMILES: CCCN(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C1[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)C[C@H](O)CC[C@@H](O)[C@H](O)C[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
• InChI: InChI=1S/C56H89NO22/c1-6-23-57(31-56(74)52(70)50(68)43(64)30-75-56)47-49(67)35(5)77-54(51(47)69)78-39-20-18-16-14-12-10-8-7-9-11-13-15-17-19-32(2)48(66)33(3)34(4)76-45(65)26-37(59)24-36(58)21-22-40(61)41(62)25-38(60)28-55(73)29-42(63)46(53(71)72)44(27-39)79-55/h7-20,32-44,46-52,54,58-64,66-70,73-74H,6,21-31H2,1-5H3,(H,71,72)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42-,43+,44-,46+,47?,48+,49+,50+,51-,52-,54-,55+,56-/m0/s1
• InChIKey: ADHJNNCIZLUSHB-NLLNXCLKSA-N
• XLogP: -0.73
• TPSA: 386.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.31
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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 72543763) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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 CCCN(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C1[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)C[C@H](O)CC[C@@H](O)[C@H](O)C[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 (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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 ADHJNNCIZLUSHB-NLLNXCLKSA-N. The full InChI is InChI=1S/C56H89NO22/c1-6-23-57(31-56(74)52(70)50(68)43(64)30-75-56)47-49(67)35(5)77-54(51(47)69)78-39-20-18-16-14-12-10-8-7-9-11-13-15-17-19-32(2)48(66)33(3)34(4)76-45(65)26-37(59)24-36(58)21-22-40(61)41(62)25-38(60)28-55(73)29-42(63)46(53(71)72)44(27-39)79-55/h7-20,32-44,46-52,54,58-64,66-70,73-74H,6,21-31H2,1-5H3,(H,71,72)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42-,43+,44-,46+,47?,48+,49+,50+,51-,52-,54-,55+,56-/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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 1128.31 g/mol, XLogP of -0.73, 8 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-[propyl-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-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 72543763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).