(1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one

C37H65NO12 — CID 124712684

IUPAC(1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@H](O2)[C@@]2(C)O[C@@]1(C)[C@H]2O
InChIInChI=1S/C37H65NO12/c1-14-24-36(9)33(42)37(10,50-36)29-18(2)16-35(8,49-29)30(48-32-26(39)23(38(11)12)15-19(3)44-32)20(4)27(21(5)31(41)46-24)47-25-17-34(7,43-13)28(40)22(6)45-25/h18-30,32-33,39-40,42H,14-17H2,1-13H3/t18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,30-,32-,33+,34-,35+,36+,37+/m0/s1
InChIKeyBRMNLNCFPIYRKT-ILGXFURESA-N
MW715.92 g/mol
LogP2.78
Rot. Bonds7

About (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one

(1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one (PubChem CID 124712684) has the molecular formula C37H65NO12 and a molecular weight of 715.92 g/mol. Its IUPAC name is (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one.

Molecular Properties

Compound Name(1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one
PubChem CID124712684
Molecular FormulaC37H65NO12
Molecular Weight715.92 g/mol
Exact Mass715.45
IUPAC Name(1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@H](O2)[C@@]2(C)O[C@@]1(C)[C@H]2O
InChIInChI=1S/C37H65NO12/c1-14-24-36(9)33(42)37(10,50-36)29-18(2)16-35(8,49-29)30(48-32-26(39)23(38(11)12)15-19(3)44-32)20(4)27(21(5)31(41)46-24)47-25-17-34(7,43-13)28(40)22(6)45-25/h18-30,32-33,39-40,42H,14-17H2,1-13H3/t18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,30-,32-,33+,34-,35+,36+,37+/m0/s1
InChIKeyBRMNLNCFPIYRKT-ILGXFURESA-N
XLogP2.78
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 16661119
(3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
CID 23327620
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177443663
(1R,2R,5R,6S,7S,8R,9R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 11377714
(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 11700276
(2R,3S,7S,8R,11R,12S,13S,14R,15R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,7,11,13,15,17-hexamethyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-1(17)-ene-5,10-dione
CID 169436934
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(dimethylamino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 14734479
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 12941615
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 10034134
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 91434318
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 66899541

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one?
The IUPAC name of (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one (CID 124712684) is (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one.
What is the SMILES notation for (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one?
The canonical SMILES for (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one is CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@H](O2)[C@@]2(C)O[C@@]1(C)[C@H]2O.
What is the InChIKey of (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one?
The InChIKey is BRMNLNCFPIYRKT-ILGXFURESA-N. The full InChI is InChI=1S/C37H65NO12/c1-14-24-36(9)33(42)37(10,50-36)29-18(2)16-35(8,49-29)30(48-32-26(39)23(38(11)12)15-19(3)44-32)20(4)27(21(5)31(41)46-24)47-25-17-34(7,43-13)28(40)22(6)45-25/h18-30,32-33,39-40,42H,14-17H2,1-13H3/t18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,30-,32-,33+,34-,35+,36+,37+/m0/s1.
What are the key properties of (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one?
(1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one has a molecular weight of 715.92 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,8R,9R,10S,11S,12R,14S,16R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-16-hydroxy-9-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-3,6,15-trioxatricyclo[10.2.1.12,4]hexadecan-7-one is sourced from PubChem (CID 124712684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).