(2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

C36H63NO11 — CID 59878248

IUPAC(2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
SMILESCNC1C[C@@H](C)OC(OC2[C@@H](C)C(OC3CC(C)(OC)C(O)[C@H](C)O3)[C@@H](C)C(=O)OC(C)C(C)(C)C(O)[C@@H](C)C3=C(C)CC2(C)O3)C1O
InChIInChI=1S/C36H63NO11/c1-17-15-36(11)31(47-33-26(38)24(37-12)14-18(2)43-33)20(4)28(46-25-16-35(10,42-13)30(40)22(6)44-25)21(5)32(41)45-23(7)34(8,9)29(39)19(3)27(17)48-36/h18-26,28-31,33,37-40H,14-16H2,1-13H3/t18-,19+,20+,21-,22+,23?,24?,25?,26?,28?,29?,30?,31?,33?,35?,36?/m1/s1
InChIKeyOGDJVIXISKCPOY-ZWUOOWHXSA-N
MW685.90 g/mol
LogP3.44
Rot. Bonds6

About (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

(2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one (PubChem CID 59878248) has the molecular formula C36H63NO11 and a molecular weight of 685.90 g/mol. Its IUPAC name is (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one.

Molecular Properties

Compound Name(2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
PubChem CID59878248
Molecular FormulaC36H63NO11
Molecular Weight685.90 g/mol
Exact Mass685.44
IUPAC Name(2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
SMILESCNC1C[C@@H](C)OC(OC2[C@@H](C)C(OC3CC(C)(OC)C(O)[C@H](C)O3)[C@@H](C)C(=O)OC(C)C(C)(C)C(O)[C@@H](C)C3=C(C)CC2(C)O3)C1O
InChIInChI=1S/C36H63NO11/c1-17-15-36(11)31(47-33-26(38)24(37-12)14-18(2)43-33)20(4)28(46-25-16-35(10,42-13)30(40)22(6)44-25)21(5)32(41)45-23(7)34(8,9)29(39)19(3)27(17)48-36/h18-26,28-31,33,37-40H,14-16H2,1-13H3/t18-,19+,20+,21-,22+,23?,24?,25?,26?,28?,29?,30?,31?,33?,35?,36?/m1/s1
InChIKeyOGDJVIXISKCPOY-ZWUOOWHXSA-N
XLogP3.44
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
CID 11388481
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
CID 91013145
N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide
CID 91272445
(2R,3S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 142868811
[(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methyl-bis(prop-2-enyl)azanium
CID 14485766
[(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-enylazanium
CID 14485646
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 14487415
(2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(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]tridec-1(12)-en-5-one
CID 22771120
[(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium
CID 73351466
cyanomethyl-[(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
CID 14485608
(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
[(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide
CID 73351465

Frequently Asked Questions

What is the IUPAC name of (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one?
The IUPAC name of (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one (CID 59878248) is (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one.
What is the SMILES notation for (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one?
The canonical SMILES for (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one is CNC1C[C@@H](C)OC(OC2[C@@H](C)C(OC3CC(C)(OC)C(O)[C@H](C)O3)[C@@H](C)C(=O)OC(C)C(C)(C)C(O)[C@@H](C)C3=C(C)CC2(C)O3)C1O.
What is the InChIKey of (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one?
The InChIKey is OGDJVIXISKCPOY-ZWUOOWHXSA-N. The full InChI is InChI=1S/C36H63NO11/c1-17-15-36(11)31(47-33-26(38)24(37-12)14-18(2)43-33)20(4)28(46-25-16-35(10,42-13)30(40)22(6)44-25)21(5)32(41)45-23(7)34(8,9)29(39)19(3)27(17)48-36/h18-26,28-31,33,37-40H,14-16H2,1-13H3/t18-,19+,20+,21-,22+,23?,24?,25?,26?,28?,29?,30?,31?,33?,35?,36?/m1/s1.
What are the key properties of (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one?
(2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one has a molecular weight of 685.90 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,10S)-3-hydroxy-9-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,4,5,8,10,12,14-octamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one is sourced from PubChem (CID 59878248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).