(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

C50H81NO17 — CID 165079432

About (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (PubChem CID 165079432) has the molecular formula C50H81NO17 and a molecular weight of 968.19 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one.

Molecular Properties

• Compound Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
• PubChem CID: 165079432
• Molecular Formula: C50H81NO17
• Molecular Weight: 968.19 g/mol
• Exact Mass: 967.55
• IUPAC Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/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@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)CCCO
• InChI: InChI=1S/C50H81NO17/c1-30-18-15-13-11-9-7-5-6-8-10-12-14-16-19-37(67-49-48(63)45(51)47(62)33(4)66-49)27-42-44(39(57)20-17-23-52)41(59)29-50(64,68-42)28-40(58)38(56)22-21-34(53)24-35(54)25-36(55)26-43(60)65-32(3)31(2)46(30)61/h5-6,8,10-16,18-19,30-38,40-42,44-49,52-56,58-59,61-64H,7,9,17,20-29,51H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,18-15+,19-16+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,40+,41-,42-,44+,45-,46+,47+,48-,49-,50+/m0/s1
• InChIKey: UWGQCEJMGMVFSM-OLHXOQOPSA-N
• XLogP: 1.19
• TPSA: 319.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.19
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

The IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (CID 165079432) is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one.

What is the SMILES notation for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

The canonical SMILES for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/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@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)CCCO.

What is the InChIKey of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

The InChIKey is UWGQCEJMGMVFSM-OLHXOQOPSA-N. The full InChI is InChI=1S/C50H81NO17/c1-30-18-15-13-11-9-7-5-6-8-10-12-14-16-19-37(67-49-48(63)45(51)47(62)33(4)66-49)27-42-44(39(57)20-17-23-52)41(59)29-50(64,68-42)28-40(58)38(56)22-21-34(53)24-35(54)25-36(55)26-43(60)65-32(3)31(2)46(30)61/h5-6,8,10-16,18-19,30-38,40-42,44-49,52-56,58-59,61-64H,7,9,17,20-29,51H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,18-15+,19-16+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,40+,41-,42-,44+,45-,46+,47+,48-,49-,50+/m0/s1.

What are the key properties of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one has a molecular weight of 968.19 g/mol, XLogP of 1.19, 6 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-36-(4-hydroxybutanoyl)-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one is sourced from PubChem (CID 165079432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).