[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate

C61H93N3O26 — CID 130198660

IUPAC[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate
SMILESC=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](NC(=O)NO[C@@H]4OC(CO)[C@@H](O)C(O)C4O)[C@H](C2)O3)O[C@H](C)[C@H]1O
InChIInChI=1S/C61H93N3O26/c1-7-25-82-59(79)63-49-51(73)37(6)85-56(53(49)75)86-41-22-20-18-16-14-12-10-9-11-13-15-17-19-21-34(3)50(72)35(4)36(5)84-47(71)29-39(67)27-38(66)23-24-42(69)43(70)28-40(68)31-61(81)32-45(88-60(80)83-26-8-2)48(44(30-41)89-61)62-58(78)64-90-57-55(77)54(76)52(74)46(33-65)87-57/h7-22,34-46,48-57,65-70,72-77,81H,1-2,23-33H2,3-6H3,(H,63,79)(H2,62,64,78)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t34?,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46?,48-,49-,50+,51+,52+,53-,54?,55?,56-,57-,61+/m0/s1
InChIKeyBOHFZAOLJODODW-OKEZDMBGSA-N
MW1284.41 g/mol
LogP-0.29
Rot. Bonds12

About [(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate

[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate (PubChem CID 130198660) has the molecular formula C61H93N3O26 and a molecular weight of 1284.41 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,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate
PubChem CID130198660
Molecular FormulaC61H93N3O26
Molecular Weight1284.41 g/mol
Exact Mass1283.60
IUPAC Name[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate
SMILESC=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](NC(=O)NO[C@@H]4OC(CO)[C@@H](O)C(O)C4O)[C@H](C2)O3)O[C@H](C)[C@H]1O
InChIInChI=1S/C61H93N3O26/c1-7-25-82-59(79)63-49-51(73)37(6)85-56(53(49)75)86-41-22-20-18-16-14-12-10-9-11-13-15-17-19-21-34(3)50(72)35(4)36(5)84-47(71)29-39(67)27-38(66)23-24-42(69)43(70)28-40(68)31-61(81)32-45(88-60(80)83-26-8-2)48(44(30-41)89-61)62-58(78)64-90-57-55(77)54(76)52(74)46(33-65)87-57/h7-22,34-46,48-57,65-70,72-77,81H,1-2,23-33H2,3-6H3,(H,63,79)(H2,62,64,78)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t34?,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46?,48-,49-,50+,51+,52+,53-,54?,55?,56-,57-,61+/m0/s1
InChIKeyBOHFZAOLJODODW-OKEZDMBGSA-N
XLogP-0.29
TPSA450.43 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate?
The IUPAC name of [(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate (CID 130198660) is [(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate.
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,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate?
The canonical SMILES for [(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate 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](NC(=O)NO[C@@H]4OC(CO)[C@@H](O)C(O)C4O)[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,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate?
The InChIKey is BOHFZAOLJODODW-OKEZDMBGSA-N. The full InChI is InChI=1S/C61H93N3O26/c1-7-25-82-59(79)63-49-51(73)37(6)85-56(53(49)75)86-41-22-20-18-16-14-12-10-9-11-13-15-17-19-21-34(3)50(72)35(4)36(5)84-47(71)29-39(67)27-38(66)23-24-42(69)43(70)28-40(68)31-61(81)32-45(88-60(80)83-26-8-2)48(44(30-41)89-61)62-58(78)64-90-57-55(77)54(76)52(74)46(33-65)87-57/h7-22,34-46,48-57,65-70,72-77,81H,1-2,23-33H2,3-6H3,(H,63,79)(H2,62,64,78)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t34?,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46?,48-,49-,50+,51+,52+,53-,54?,55?,56-,57-,61+/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,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate?
[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate has a molecular weight of 1284.41 g/mol, XLogP of -0.29, 12 rotatable bonds, 16 hydrogen bond donors, and 26 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,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-36-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbamoylamino]-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate is sourced from PubChem (CID 130198660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).