(1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C55H81NO21 — CID 130189156

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 130189156) has the molecular formula C55H81NO21 and a molecular weight of 1092.24 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 130189156
• Molecular Formula: C55H81NO21
• Molecular Weight: 1092.24 g/mol
• Exact Mass: 1091.53
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: C=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(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](OC(=O)OCC=C)[C@@H](C(=O)O)[C@H](C2)O3)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C55H81NO21/c1-7-25-71-53(68)56-47-49(64)36(6)74-52(50(47)65)75-40-22-20-18-16-14-12-10-9-11-13-15-17-19-21-33(3)48(63)34(4)35(5)73-45(62)29-38(58)27-37(57)23-24-41(60)42(61)28-39(59)31-55(70)32-44(76-54(69)72-26-8-2)46(51(66)67)43(30-40)77-55/h7-22,33-44,46-50,52,57-61,63-65,70H,1-2,23-32H2,3-6H3,(H,56,68)(H,66,67)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t33?,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,46-,47-,48+,49+,50-,52-,55+/m0/s1
• InChIKey: HYTJBZLSJLBJJA-WMYCIFDQSA-N
• XLogP: 3.01
• TPSA: 347.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.24
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 130189156) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is C=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(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](OC(=O)OCC=C)[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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is HYTJBZLSJLBJJA-WMYCIFDQSA-N. The full InChI is InChI=1S/C55H81NO21/c1-7-25-71-53(68)56-47-49(64)36(6)74-52(50(47)65)75-40-22-20-18-16-14-12-10-9-11-13-15-17-19-21-33(3)48(63)34(4)35(5)73-45(62)29-38(58)27-37(57)23-24-41(60)42(61)28-39(59)31-55(70)32-44(76-54(69)72-26-8-2)46(51(66)67)43(30-40)77-55/h7-22,33-44,46-50,52,57-61,63-65,70H,1-2,23-32H2,3-6H3,(H,56,68)(H,66,67)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t33?,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,46-,47-,48+,49+,50-,52-,55+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1092.24 g/mol, XLogP of 3.01, 9 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 130189156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).