(1R,3S,5R,6R,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-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

C49H77NO16 — CID 10463554

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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

(1R,3S,5R,6R,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-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (PubChem CID 10463554) has the molecular formula C49H77NO16 and a molecular weight of 936.15 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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one.

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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
• PubChem CID: 10463554
• Molecular Formula: C49H77NO16
• Molecular Weight: 936.15 g/mol
• Exact Mass: 935.52
• 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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2/C=C/CO
• InChI: InChI=1S/C49H77NO16/c1-30-18-15-13-11-9-7-5-6-8-10-12-14-16-19-37(65-48-47(61)44(50)46(60)33(4)64-48)27-42-38(20-17-23-51)41(57)29-49(62,66-42)28-36(54)25-40(56)39(55)22-21-34(52)24-35(53)26-43(58)63-32(3)31(2)45(30)59/h5-20,30-42,44-48,51-57,59-62H,21-29,50H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+,20-17+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44-,45+,46+,47-,48-,49+/m0/s1
• InChIKey: VDROWUHBPYXXHZ-OYBZWPHYSA-N
• XLogP: 1.18
• TPSA: 302.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.15
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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,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-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (CID 10463554) 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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one.

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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2/C=C/CO.

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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

The InChIKey is VDROWUHBPYXXHZ-OYBZWPHYSA-N. The full InChI is InChI=1S/C49H77NO16/c1-30-18-15-13-11-9-7-5-6-8-10-12-14-16-19-37(65-48-47(61)44(50)46(60)33(4)64-48)27-42-38(20-17-23-51)41(57)29-49(62,66-42)28-36(54)25-40(56)39(55)22-21-34(52)24-35(53)26-43(58)63-32(3)31(2)45(30)59/h5-20,30-42,44-48,51-57,59-62H,21-29,50H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+,20-17+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44-,45+,46+,47-,48-,49+/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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

(1R,3S,5R,6R,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-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one has a molecular weight of 936.15 g/mol, XLogP of 1.18, 4 rotatable bonds, 12 hydrogen bond donors, and 17 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,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-36-[(E)-3-hydroxyprop-1-enyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one is sourced from PubChem (CID 10463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).