(1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C49H78N2O17 — CID 25157405

About (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 25157405) has the molecular formula C49H78N2O17 and a molecular weight of 967.16 g/mol. Its IUPAC name is (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 25157405
• Molecular Formula: C49H78N2O17
• Molecular Weight: 967.16 g/mol
• Exact Mass: 966.53
• IUPAC Name: (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• 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)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)CC(O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO
• InChI: InChI=1S/C49H78N2O17/c1-29-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(67-48-46(62)43(50)45(61)32(4)66-48)26-40-42(47(63)51-21-22-52)39(58)28-49(64,68-40)27-38(57)37(56)20-19-33(53)23-34(54)24-35(55)25-41(59)65-31(3)30(2)44(29)60/h5-18,29-40,42-46,48,52-58,60-62,64H,19-28,50H2,1-4H3,(H,51,63)/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?,42+,43-,44+,45+,46-,48-,49+/m0/s1
• InChIKey: QHFHISMPSXBHRZ-VBTWGQOOSA-N
• XLogP: -0.26
• TPSA: 331.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.16
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The IUPAC name of (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 25157405) is (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

What is the SMILES notation for (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The canonical SMILES for (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide 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)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)CC(O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO.

What is the InChIKey of (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is QHFHISMPSXBHRZ-VBTWGQOOSA-N. The full InChI is InChI=1S/C49H78N2O17/c1-29-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(67-48-46(62)43(50)45(61)32(4)66-48)26-40-42(47(63)51-21-22-52)39(58)28-49(64,68-40)27-38(57)37(56)20-19-33(53)23-34(54)24-35(55)25-41(59)65-31(3)30(2)44(29)60/h5-18,29-40,42-46,48,52-58,60-62,64H,19-28,50H2,1-4H3,(H,51,63)/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?,42+,43-,44+,45+,46-,48-,49+/m0/s1.

What are the key properties of (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

(1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 967.16 g/mol, XLogP of -0.26, 5 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,7R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-N-(2-hydroxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 25157405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).