(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

C32H63N3O7S — CID 175976701

IUPAC(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
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CCN(S(C)(=O)=O)CC2)COCC(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/C32H63N3O7S/c1-22-17-32(6,39-10)29(42-30-28(36)26(33(7)8)16-24(3)41-30)23(2)18-31(4,5)21-40-20-27(34(9)19-22)25-12-14-35(15-13-25)43(11,37)38/h22-30,36H,12-21H2,1-11H3/t22-,23-,24-,26+,27+,28-,29-,30+,32-/m1/s1
InChIKeyYNSRPYMMOIQLRV-HLNKKMEHSA-N
MW633.94 g/mol
LogP3.28
Rot. Bonds6

About (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

(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 (PubChem CID 175976701) has the molecular formula C32H63N3O7S and a molecular weight of 633.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175976701
Molecular FormulaC32H63N3O7S
Molecular Weight633.94 g/mol
Exact Mass633.44
IUPAC Name(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
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CCN(S(C)(=O)=O)CC2)COCC(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/C32H63N3O7S/c1-22-17-32(6,39-10)29(42-30-28(36)26(33(7)8)16-24(3)41-30)23(2)18-31(4,5)21-40-20-27(34(9)19-22)25-12-14-35(15-13-25)43(11,37)38/h22-30,36H,12-21H2,1-11H3/t22-,23-,24-,26+,27+,28-,29-,30+,32-/m1/s1
InChIKeyYNSRPYMMOIQLRV-HLNKKMEHSA-N
XLogP3.28
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.94
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

2-[3-[(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-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 175976716
(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
(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
(6R,8R,9R,10R,13R)-3-[1-[(2R)-2-amino-3-hydroxypropyl]piperidin-4-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one
CID 167098120
(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
(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167098030
(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-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 175608945
(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-(2,2-dimethylpropyl)azetidin-3-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one
CID 167097795
(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
CID 172550210
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone
CID 172550195

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CCN(S(C)(=O)=O)CC2)COCC(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 (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?
The InChIKey is YNSRPYMMOIQLRV-HLNKKMEHSA-N. The full InChI is InChI=1S/C32H63N3O7S/c1-22-17-32(6,39-10)29(42-30-28(36)26(33(7)8)16-24(3)41-30)23(2)18-31(4,5)21-40-20-27(34(9)19-22)25-12-14-35(15-13-25)43(11,37)38/h22-30,36H,12-21H2,1-11H3/t22-,23-,24-,26+,27+,28-,29-,30+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.94 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175976701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).