15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol

C30H50O4 — CID 123982849

IUPAC15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol
SMILESCC(C)(O)C1CCC(C)(C2CCC3(C)C2C(O)CC2C3(C)CCC34CC3(C)C(O)CCC24C)O1
InChIInChI=1S/C30H50O4/c1-24(2,33)22-10-13-29(7,34-22)18-8-11-27(5)23(18)19(31)16-20-25(27,3)14-15-30-17-28(30,6)21(32)9-12-26(20,30)4/h18-23,31-33H,8-17H2,1-7H3
InChIKeyPTKSSOAQDIVUEN-UHFFFAOYSA-N
MW474.73 g/mol
LogP5.47
Rot. Bonds2

About 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol

15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol (PubChem CID 123982849) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol.

Molecular Properties

Compound Name15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol
PubChem CID123982849
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol
SMILESCC(C)(O)C1CCC(C)(C2CCC3(C)C2C(O)CC2C3(C)CCC34CC3(C)C(O)CCC24C)O1
InChIInChI=1S/C30H50O4/c1-24(2,33)22-10-13-29(7,34-22)18-8-11-27(5)23(18)19(31)16-20-25(27,3)14-15-30-17-28(30,6)21(32)9-12-26(20,30)4/h18-23,31-33H,8-17H2,1-7H3
InChIKeyPTKSSOAQDIVUEN-UHFFFAOYSA-N
XLogP5.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol with MolForge

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Related Compounds

(3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975833
(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 91210637
(3R,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975828
(3S,14R)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 144675390
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 102103969
(3S,6R,8R,10R,12R,14R)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 72699615
17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,12,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162943249
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186
[(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11752980
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937

Frequently Asked Questions

What is the IUPAC name of 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol?
The IUPAC name of 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol (CID 123982849) is 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol.
What is the SMILES notation for 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol?
The canonical SMILES for 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol is CC(C)(O)C1CCC(C)(C2CCC3(C)C2C(O)CC2C3(C)CCC34CC3(C)C(O)CCC24C)O1.
What is the InChIKey of 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol?
The InChIKey is PTKSSOAQDIVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-24(2,33)22-10-13-29(7,34-22)18-8-11-27(5)23(18)19(31)16-20-25(27,3)14-15-30-17-28(30,6)21(32)9-12-26(20,30)4/h18-23,31-33H,8-17H2,1-7H3.
What are the key properties of 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol?
15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol has a molecular weight of 474.73 g/mol, XLogP of 5.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,11,12-tetramethylpentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,17-diol is sourced from PubChem (CID 123982849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).