(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

C39H67NO16 — CID 11814760

IUPAC(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C39H67NO16/c1-11-26-23(17-51-37-34(48)33(47)31(45)21(5)52-37)36-39(6,56-36)13-12-24(41)18(2)14-22(15-28(49-9)50-10)35(19(3)25(42)16-27(43)54-26)55-38-32(46)29(40(7)8)30(44)20(4)53-38/h12-13,18-23,25-26,28-38,42,44-48H,11,14-17H2,1-10H3/b13-12+/t18-,19+,20-,21-,22-,23-,25-,26-,29+,30-,31-,32-,33-,34-,35-,36?,37-,38+,39?/m1/s1
InChIKeyNOVHSXHGIPDJLB-POHXFNAUSA-N
MW805.96 g/mol
LogP-0.11
Rot. Bonds11

About (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (PubChem CID 11814760) has the molecular formula C39H67NO16 and a molecular weight of 805.96 g/mol. Its IUPAC name is (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione.

Molecular Properties

Compound Name(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
PubChem CID11814760
Molecular FormulaC39H67NO16
Molecular Weight805.96 g/mol
Exact Mass805.45
IUPAC Name(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C39H67NO16/c1-11-26-23(17-51-37-34(48)33(47)31(45)21(5)52-37)36-39(6,56-36)13-12-24(41)18(2)14-22(15-28(49-9)50-10)35(19(3)25(42)16-27(43)54-26)55-38-32(46)29(40(7)8)30(44)20(4)53-38/h12-13,18-23,25-26,28-38,42,44-48H,11,14-17H2,1-10H3/b13-12+/t18-,19+,20-,21-,22-,23-,25-,26-,29+,30-,31-,32-,33-,34-,35-,36?,37-,38+,39?/m1/s1
InChIKeyNOVHSXHGIPDJLB-POHXFNAUSA-N
XLogP-0.11
TPSA235.90 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.96
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione with MolForge

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Related Compounds

(1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
CID 177478614
2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
CID 162863807
2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
CID 59073327
2-[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid
CID 177496719
2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid
CID 6444169
2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde
CID 10747953
2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 13042283
(4S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177469785
(4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione
CID 15965942
2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 163033697
(5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 10700786
2-[(11Z,13Z)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 23277587

Frequently Asked Questions

What is the IUPAC name of (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
The IUPAC name of (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (CID 11814760) is (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione.
What is the SMILES notation for (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
The canonical SMILES for (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
The InChIKey is NOVHSXHGIPDJLB-POHXFNAUSA-N. The full InChI is InChI=1S/C39H67NO16/c1-11-26-23(17-51-37-34(48)33(47)31(45)21(5)52-37)36-39(6,56-36)13-12-24(41)18(2)14-22(15-28(49-9)50-10)35(19(3)25(42)16-27(43)54-26)55-38-32(46)29(40(7)8)30(44)20(4)53-38/h12-13,18-23,25-26,28-38,42,44-48H,11,14-17H2,1-10H3/b13-12+/t18-,19+,20-,21-,22-,23-,25-,26-,29+,30-,31-,32-,33-,34-,35-,36?,37-,38+,39?/m1/s1.
What are the key properties of (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione has a molecular weight of 805.96 g/mol, XLogP of -0.11, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione is sourced from PubChem (CID 11814760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).