(2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C28H51NO9 — CID 160730234

IUPAC(2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
SMILESCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2OC(C)CC(NC)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C
InChIInChI=1S/C28H51NO9/c1-10-19(30)28(8,34)24-17(6)22-13(2)12-27(7,38-22)23(15(4)20(31)16(5)25(33)36-24)37-26-21(32)18(29-9)11-14(3)35-26/h13-24,26,29-32,34H,10-12H2,1-9H3/t13?,14?,15-,16+,17-,18?,19+,20+,21?,22?,23+,24+,26?,27-,28+/m0/s1
InChIKeyGSHUSCYVJAQPSJ-UPJUMGJVSA-N
MW545.71 g/mol
LogP1.36
Rot. Bonds6

About (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 160730234) has the molecular formula C28H51NO9 and a molecular weight of 545.71 g/mol. Its IUPAC name is (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

Compound Name(2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
PubChem CID160730234
Molecular FormulaC28H51NO9
Molecular Weight545.71 g/mol
Exact Mass545.36
IUPAC Name(2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
SMILESCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2OC(C)CC(NC)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C
InChIInChI=1S/C28H51NO9/c1-10-19(30)28(8,34)24-17(6)22-13(2)12-27(7,38-22)23(15(4)20(31)16(5)25(33)36-24)37-26-21(32)18(29-9)11-14(3)35-26/h13-24,26,29-32,34H,10-12H2,1-9H3/t13?,14?,15-,16+,17-,18?,19+,20+,21?,22?,23+,24+,26?,27-,28+/m0/s1
InChIKeyGSHUSCYVJAQPSJ-UPJUMGJVSA-N
XLogP1.36
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one with MolForge

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Related Compounds

(2S,3R,6R,7S,8S,9R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 140536748
(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-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]tridecan-5-one
CID 16660969
(2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 140536784
(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 159332973
(1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 177424830
(2S,3R,6R,7S,8S,9R)-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-piperazin-1-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 140536753
(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-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-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 161447382
(2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 140536760
(1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 161350019
[(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 16661122
(2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
CID 140536771
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?
The IUPAC name of (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 160730234) is (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.
What is the SMILES notation for (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?
The canonical SMILES for (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2OC(C)CC(NC)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.
What is the InChIKey of (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?
The InChIKey is GSHUSCYVJAQPSJ-UPJUMGJVSA-N. The full InChI is InChI=1S/C28H51NO9/c1-10-19(30)28(8,34)24-17(6)22-13(2)12-27(7,38-22)23(15(4)20(31)16(5)25(33)36-24)37-26-21(32)18(29-9)11-14(3)35-26/h13-24,26,29-32,34H,10-12H2,1-9H3/t13?,14?,15-,16+,17-,18?,19+,20+,21?,22?,23+,24+,26?,27-,28+/m0/s1.
What are the key properties of (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?
(2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 545.71 g/mol, XLogP of 1.36, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,7R,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 160730234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).