12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C29H49NO4S — CID 123857706

IUPAC12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESCSC(C1CCC2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C29H49NO4S/c1-24(2)18-9-10-19-28(15-27(18,28)12-11-20(24)31)14-13-26(5)16-7-8-17(23(35-6)25(3,4)33)34-21(16)22(32)29(19,26)30/h16-23,31-33H,7-15,30H2,1-6H3
InChIKeyLTMAIBWDOXTROD-UHFFFAOYSA-N
MW507.78 g/mol
LogP4.11
Rot. Bonds3

About 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 123857706) has the molecular formula C29H49NO4S and a molecular weight of 507.78 g/mol. Its IUPAC name is 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

Compound Name12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
PubChem CID123857706
Molecular FormulaC29H49NO4S
Molecular Weight507.78 g/mol
Exact Mass507.34
IUPAC Name12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESCSC(C1CCC2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C29H49NO4S/c1-24(2)18-9-10-19-28(15-27(18,28)12-11-20(24)31)14-13-26(5)16-7-8-17(23(35-6)25(3,4)33)34-21(16)22(32)29(19,26)30/h16-23,31-33H,7-15,30H2,1-6H3
InChIKeyLTMAIBWDOXTROD-UHFFFAOYSA-N
XLogP4.11
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.78
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol with MolForge

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Related Compounds

(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfanylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469863
(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58901560
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469977
(4R,5S,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 59361383
(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-8-(1-hydroxy-2,2-dimethylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58468728
(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 71290833
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58468666
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8-carboxylic acid
CID 71287472
(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469640
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate
CID 123772089
(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol
CID 15699905
12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 123550352

Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The IUPAC name of 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 123857706) is 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.
What is the SMILES notation for 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The canonical SMILES for 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is CSC(C1CCC2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The InChIKey is LTMAIBWDOXTROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO4S/c1-24(2)18-9-10-19-28(15-27(18,28)12-11-20(24)31)14-13-26(5)16-7-8-17(23(35-6)25(3,4)33)34-21(16)22(32)29(19,26)30/h16-23,31-33H,7-15,30H2,1-6H3.
What are the key properties of 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 507.78 g/mol, XLogP of 4.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-(2-hydroxy-2-methyl-1-methylsulfanylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 123857706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).