(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

C30H50O5 — CID 58901560

IUPAC(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
SMILESC[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C30H50O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-24,31-34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,24+,27-,28-,29-,30+/m1/s1
InChIKeyHBPUFHYIKPEFNS-AJXJMUJZSA-N
MW490.73 g/mol
LogP4.29
Rot. Bonds2

About (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

(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 (PubChem CID 58901560) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58901560
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(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
SMILESC[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C30H50O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-24,31-34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,24+,27-,28-,29-,30+/m1/s1
InChIKeyHBPUFHYIKPEFNS-AJXJMUJZSA-N
XLogP4.29
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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,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)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 58469046
(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
(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 58469773
[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
CID 58469870
1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 144551312

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is HBPUFHYIKPEFNS-AJXJMUJZSA-N. The full InChI is InChI=1S/C30H50O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-24,31-34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,24+,27-,28-,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.73 g/mol, XLogP of 4.29, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58901560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).