(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one

C34H65N3O6 — CID 167097955

IUPAC(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H]([C@@H]2CCCN(C(C)C)C2)COC(=O)C(C)(C)C[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C34H65N3O6/c1-22(2)37-15-13-14-26(20-37)28-21-41-32(39)33(6,7)18-24(4)30(34(8,40-12)17-23(3)19-36(28)11)43-31-29(38)27(35(9)10)16-25(5)42-31/h22-31,38H,13-21H2,1-12H3/t23-,24+,25-,26-,27+,28-,29-,30-,31+,34-/m1/s1
InChIKeyDNOHOFBJSFXBGT-FWSCSKQFSA-N
MW611.91 g/mol
LogP4.26
Rot. Bonds6

About (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one

(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one (PubChem CID 167097955) has the molecular formula C34H65N3O6 and a molecular weight of 611.91 g/mol. Its IUPAC name is (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one.

Molecular Properties

Compound Name(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one
PubChem CID167097955
Molecular FormulaC34H65N3O6
Molecular Weight611.91 g/mol
Exact Mass611.49
IUPAC Name(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H]([C@@H]2CCCN(C(C)C)C2)COC(=O)C(C)(C)C[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C34H65N3O6/c1-22(2)37-15-13-14-26(20-37)28-21-41-32(39)33(6,7)18-24(4)30(34(8,40-12)17-23(3)19-36(28)11)43-31-29(38)27(35(9)10)16-25(5)42-31/h22-31,38H,13-21H2,1-12H3/t23-,24+,25-,26-,27+,28-,29-,30-,31+,34-/m1/s1
InChIKeyDNOHOFBJSFXBGT-FWSCSKQFSA-N
XLogP4.26
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one with MolForge

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Related Compounds

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 175608945
(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
CID 164785256
(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(3-methylbutyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
CID 164785345
(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(1-methylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione
CID 164785453
(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 175608889
(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(1-methylsulfonylpiperidin-4-yl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
CID 175976701
(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 175608936
(6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167097942
(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
CID 167097814
(6R,8R,9R,10R)-3-[1-[(3R)-1-(cyclopropylmethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167097921
(6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167098097
(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione
CID 162390373

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one?
The IUPAC name of (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one (CID 167097955) is (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one.
What is the SMILES notation for (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one?
The canonical SMILES for (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H]([C@@H]2CCCN(C(C)C)C2)COC(=O)C(C)(C)C[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one?
The InChIKey is DNOHOFBJSFXBGT-FWSCSKQFSA-N. The full InChI is InChI=1S/C34H65N3O6/c1-22(2)37-15-13-14-26(20-37)28-21-41-32(39)33(6,7)18-24(4)30(34(8,40-12)17-23(3)19-36(28)11)43-31-29(38)27(35(9)10)16-25(5)42-31/h22-31,38H,13-21H2,1-12H3/t23-,24+,25-,26-,27+,28-,29-,30-,31+,34-/m1/s1.
What are the key properties of (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one?
(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one has a molecular weight of 611.91 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one is sourced from PubChem (CID 167097955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).