(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one

C49H88O20 — CID 11423240

IUPAC(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one
SMILESC[C@H]([C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]3O[C@H]3[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9+/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1
InChIKeyGCFWHLMSTULBNF-WRVUTUOTSA-N
MW997.22 g/mol
LogP-0.58
Rot. Bonds8

About (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one

(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one (PubChem CID 11423240) has the molecular formula C49H88O20 and a molecular weight of 997.22 g/mol. Its IUPAC name is (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one.

Molecular Properties

Compound Name(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one
PubChem CID11423240
Molecular FormulaC49H88O20
Molecular Weight997.22 g/mol
Exact Mass996.59
IUPAC Name(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one
SMILESC[C@H]([C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]3O[C@H]3[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9+/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1
InChIKeyGCFWHLMSTULBNF-WRVUTUOTSA-N
XLogP-0.58
TPSA349.74 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one?
The IUPAC name of (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one (CID 11423240) is (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one.
What is the SMILES notation for (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one?
The canonical SMILES for (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one is C[C@H]([C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]3O[C@H]3[C@@H]1C)C[C@H](O)[C@H]2O.
What is the InChIKey of (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one?
The InChIKey is GCFWHLMSTULBNF-WRVUTUOTSA-N. The full InChI is InChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9+/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1.
What are the key properties of (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one?
(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one has a molecular weight of 997.22 g/mol, XLogP of -0.58, 8 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one is sourced from PubChem (CID 11423240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).