3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid

C50H79N3O18 — CID 91754717

About 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid

3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid (PubChem CID 91754717) has the molecular formula C50H79N3O18 and a molecular weight of 1010.18 g/mol. Its IUPAC name is 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid
• PubChem CID: 91754717
• Molecular Formula: C50H79N3O18
• Molecular Weight: 1010.18 g/mol
• Exact Mass: 1009.54
• IUPAC Name: 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid
• SMILES: CC1OC(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](NC(=O)NCCC(=O)O)[C@H](C2)O3)C(O)C(N)C1O
• InChI: InChI=1S/C50H79N3O18/c1-29-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(70-48-47(65)43(51)46(64)32(4)69-48)26-40-44(53-49(66)52-22-21-41(60)61)39(59)28-50(67,71-40)27-35(56)24-38(58)37(57)20-19-33(54)23-34(55)25-42(62)68-31(3)30(2)45(29)63/h5-18,29-40,43-48,54-59,63-65,67H,19-28,51H2,1-4H3,(H,60,61)(H2,52,53,66)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t29-,30-,31-,32?,33+,34+,35-,36-,37+,38+,39-,40-,43?,44+,45+,46?,47?,48?,50+/m0/s1
• InChIKey: BGHZQEUHRMTMPC-UDNIFDJWSA-N
• XLogP: 0.15
• TPSA: 360.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.18
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid?

The IUPAC name of 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid (CID 91754717) is 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid?

The canonical SMILES for 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid is CC1OC(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](NC(=O)NCCC(=O)O)[C@H](C2)O3)C(O)C(N)C1O.

What is the InChIKey of 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid?

The InChIKey is BGHZQEUHRMTMPC-UDNIFDJWSA-N. The full InChI is InChI=1S/C50H79N3O18/c1-29-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(70-48-47(65)43(51)46(64)32(4)69-48)26-40-44(53-49(66)52-22-21-41(60)61)39(59)28-50(67,71-40)27-35(56)24-38(58)37(57)20-19-33(54)23-34(55)25-42(62)68-31(3)30(2)45(29)63/h5-18,29-40,43-48,54-59,63-65,67H,19-28,51H2,1-4H3,(H,60,61)(H2,52,53,66)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t29-,30-,31-,32?,33+,34+,35-,36-,37+,38+,39-,40-,43?,44+,45+,46?,47?,48?,50+/m0/s1.

What are the key properties of 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid?

3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid has a molecular weight of 1010.18 g/mol, XLogP of 0.15, 6 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-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-heptaen-36-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 91754717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).