(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

C39H70N2O12 — CID 140536753

IUPAC(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
SMILESCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCNCC3)C2O)C2(C)CC(C)C(O2)[C@@H]1C
InChIInChI=1S/C39H70N2O12/c1-12-27(42)39(10,46)34-22(4)30-20(2)18-38(9,53-30)33(52-36-29(43)26(17-21(3)48-36)41-15-13-40-14-16-41)23(5)31(24(6)35(45)51-34)50-28-19-37(8,47-11)32(44)25(7)49-28/h20-34,36,40,42-44,46H,12-19H2,1-11H3/t20?,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,36-,37?,38?,39+/m0/s1
InChIKeyWVMGSZVOTVXGME-RYXGGGOZSA-N
MW758.99 g/mol
LogP1.97
Rot. Bonds9

About (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

(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 (PubChem CID 140536753) has the molecular formula C39H70N2O12 and a molecular weight of 758.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140536753
Molecular FormulaC39H70N2O12
Molecular Weight758.99 g/mol
Exact Mass758.49
IUPAC Name(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
SMILESCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCNCC3)C2O)C2(C)CC(C)C(O2)[C@@H]1C
InChIInChI=1S/C39H70N2O12/c1-12-27(42)39(10,46)34-22(4)30-20(2)18-38(9,53-30)33(52-36-29(43)26(17-21(3)48-36)41-15-13-40-14-16-41)23(5)31(24(6)35(45)51-34)50-28-19-37(8,47-11)32(44)25(7)49-28/h20-34,36,40,42-44,46H,12-19H2,1-11H3/t20?,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,36-,37?,38?,39+/m0/s1
InChIKeyWVMGSZVOTVXGME-RYXGGGOZSA-N
XLogP1.97
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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,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,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
(2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-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 87087331
(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,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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCNCC3)C2O)C2(C)CC(C)C(O2)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is WVMGSZVOTVXGME-RYXGGGOZSA-N. The full InChI is InChI=1S/C39H70N2O12/c1-12-27(42)39(10,46)34-22(4)30-20(2)18-38(9,53-30)33(52-36-29(43)26(17-21(3)48-36)41-15-13-40-14-16-41)23(5)31(24(6)35(45)51-34)50-28-19-37(8,47-11)32(44)25(7)49-28/h20-34,36,40,42-44,46H,12-19H2,1-11H3/t20?,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,36-,37?,38?,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 758.99 g/mol, XLogP of 1.97, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140536753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).