(1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

C48H77NO14 — CID 170285625

IUPAC(1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
SMILESC[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@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)C[C@H]1C)C[C@H](O)[C@H]2C
InChIInChI=1S/C48H77NO14/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-38(62-47-46(59)43(49)45(58)33(5)61-47)26-42-32(4)40(55)27-48(60,63-42)28-41(56)39(54)21-20-34(50)23-36(52)25-37(53)24-35(51)22-30(2)31(3)44(29)57/h6-19,29-34,36-47,50,52-60H,20-28,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30+,31-,32+,33+,34+,36+,37-,38-,39+,40-,41+,42-,43-,44+,45+,46-,47-,48-/m0/s1
InChIKeyXEVOAESBDNWJQQ-OJRJTZTFSA-N
MW892.14 g/mol
LogP2.31
Rot. Bonds2

About (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

(1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (PubChem CID 170285625) has the molecular formula C48H77NO14 and a molecular weight of 892.14 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one.

Molecular Properties

Compound Name(1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
PubChem CID170285625
Molecular FormulaC48H77NO14
Molecular Weight892.14 g/mol
Exact Mass891.53
IUPAC Name(1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
SMILESC[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@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)C[C@H]1C)C[C@H](O)[C@H]2C
InChIInChI=1S/C48H77NO14/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-38(62-47-46(59)43(49)45(58)33(5)61-47)26-42-32(4)40(55)27-48(60,63-42)28-41(56)39(54)21-20-34(50)23-36(52)25-37(53)24-35(51)22-30(2)31(3)44(29)57/h6-19,29-34,36-47,50,52-60H,20-28,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30+,31-,32+,33+,34+,36+,37-,38-,39+,40-,41+,42-,43-,44+,45+,46-,47-,48-/m0/s1
InChIKeyXEVOAESBDNWJQQ-OJRJTZTFSA-N
XLogP2.31
TPSA273.08 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.14
LogP ≤ 52.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?
The IUPAC name of (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (CID 170285625) is (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one.
What is the SMILES notation for (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?
The canonical SMILES for (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[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@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)C[C@H]1C)C[C@H](O)[C@H]2C.
What is the InChIKey of (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?
The InChIKey is XEVOAESBDNWJQQ-OJRJTZTFSA-N. The full InChI is InChI=1S/C48H77NO14/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-38(62-47-46(59)43(49)45(58)33(5)61-47)26-42-32(4)40(55)27-48(60,63-42)28-41(56)39(54)21-20-34(50)23-36(52)25-37(53)24-35(51)22-30(2)31(3)44(29)57/h6-19,29-34,36-47,50,52-60H,20-28,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30+,31-,32+,33+,34+,36+,37-,38-,39+,40-,41+,42-,43-,44+,45+,46-,47-,48-/m0/s1.
What are the key properties of (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?
(1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one has a molecular weight of 892.14 g/mol, XLogP of 2.31, 2 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R,9R,11R,15R,16S,17S,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-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-39-oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one is sourced from PubChem (CID 170285625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).