[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

C32H56O12 — CID 122361356

IUPAC[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCO[C@H]1C[C@@H](C)O[C@@H](OC2[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H]([C@@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C32H56O12/c1-14-13-32(10,39)29(37)20(7)28(42-22(9)34)19(6)27(16(3)21(8)33)43-30(38)18(5)24(35)17(4)26(14)44-31-25(36)23(40-11)12-15(2)41-31/h14-21,23-28,31,33,35-36,39H,12-13H2,1-11H3/t14-,15+,16-,17-,18+,19-,20+,21+,23-,24-,25+,26?,27+,28-,31-,32-/m0/s1
InChIKeyJJFUPGPVLFUWIV-JRFITOMFSA-N
MW632.79 g/mol
LogP2.01
Rot. Bonds6

About [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (PubChem CID 122361356) has the molecular formula C32H56O12 and a molecular weight of 632.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
PubChem CID122361356
Molecular FormulaC32H56O12
Molecular Weight632.79 g/mol
Exact Mass632.38
IUPAC Name[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCO[C@H]1C[C@@H](C)O[C@@H](OC2[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H]([C@@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C32H56O12/c1-14-13-32(10,39)29(37)20(7)28(42-22(9)34)19(6)27(16(3)21(8)33)43-30(38)18(5)24(35)17(4)26(14)44-31-25(36)23(40-11)12-15(2)41-31/h14-21,23-28,31,33,35-36,39H,12-13H2,1-11H3/t14-,15+,16-,17-,18+,19-,20+,21+,23-,24-,25+,26?,27+,28-,31-,32-/m0/s1
InChIKeyJJFUPGPVLFUWIV-JRFITOMFSA-N
XLogP2.01
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 15560071
[(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 53302700
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 162949148
[(3S,4S,5R,7R,9S,10S,11R,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S)-butan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 177475490
(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035142
(3S,5R,6S,7S,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035139
[8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate
CID 5251648
[(3S,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;5,5-diphenylimidazolidine-2,4-dione
CID 87474064
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118264917
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260890
(3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 11193771
(3R,5S,6S,7R,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 177497687

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 122361356) is [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is CO[C@H]1C[C@@H](C)O[C@@H](OC2[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H]([C@@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The InChIKey is JJFUPGPVLFUWIV-JRFITOMFSA-N. The full InChI is InChI=1S/C32H56O12/c1-14-13-32(10,39)29(37)20(7)28(42-22(9)34)19(6)27(16(3)21(8)33)43-30(38)18(5)24(35)17(4)26(14)44-31-25(36)23(40-11)12-15(2)41-31/h14-21,23-28,31,33,35-36,39H,12-13H2,1-11H3/t14-,15+,16-,17-,18+,19-,20+,21+,23-,24-,25+,26?,27+,28-,31-,32-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate has a molecular weight of 632.79 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is sourced from PubChem (CID 122361356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).