(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol

C30H42O6 — CID 70364867

IUPAC(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol
SMILESCC1(C)COC2(CC[C@@]34Cc5cc(O)ccc5C5C[C@]6(C)[C@@H](O)CC[C@H]6[C@H](CC[C@@]3(O)C2)[C@]54O)OC1
InChIInChI=1S/C30H42O6/c1-25(2)16-35-29(36-17-25)11-10-27-13-18-12-19(31)4-5-20(18)23-14-26(3)21(6-7-24(26)32)22(30(23,27)34)8-9-28(27,33)15-29/h4-5,12,21-24,31-34H,6-11,13-17H2,1-3H3/t21-,22-,23?,24-,26-,27+,28+,30-/m0/s1
InChIKeyFYOASMFEHKFCJE-YIXPUZGVSA-N
MW498.66 g/mol
LogP4.02
Rot. Bonds

About (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol

(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol (PubChem CID 70364867) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol.

Molecular Properties

Compound Name(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol
PubChem CID70364867
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol
SMILESCC1(C)COC2(CC[C@@]34Cc5cc(O)ccc5C5C[C@]6(C)[C@@H](O)CC[C@H]6[C@H](CC[C@@]3(O)C2)[C@]54O)OC1
InChIInChI=1S/C30H42O6/c1-25(2)16-35-29(36-17-25)11-10-27-13-18-12-19(31)4-5-20(18)23-14-26(3)21(6-7-24(26)32)22(30(23,27)34)8-9-28(27,33)15-29/h4-5,12,21-24,31-34H,6-11,13-17H2,1-3H3/t21-,22-,23?,24-,26-,27+,28+,30-/m0/s1
InChIKeyFYOASMFEHKFCJE-YIXPUZGVSA-N
XLogP4.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol with MolForge

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Related Compounds

(1'S,6'R,9'S,10'S,13'S,14'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,4'-20,22-dioxaheptacyclo[14.10.1.01,6.09,27.010,14.017,25.019,23]heptacosa-17,19(23),24-triene]-6',13'-diol
CID 67783333
(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol
CID 10362864
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8S,9R,13S,14S)-11-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154501966
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 15231365
(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
CID 22091181
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
CID 11887731

Frequently Asked Questions

What is the IUPAC name of (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol?
The IUPAC name of (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol (CID 70364867) is (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol.
What is the SMILES notation for (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol?
The canonical SMILES for (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol is CC1(C)COC2(CC[C@@]34Cc5cc(O)ccc5C5C[C@]6(C)[C@@H](O)CC[C@H]6[C@H](CC[C@@]3(O)C2)[C@]54O)OC1.
What is the InChIKey of (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol?
The InChIKey is FYOASMFEHKFCJE-YIXPUZGVSA-N. The full InChI is InChI=1S/C30H42O6/c1-25(2)16-35-29(36-17-25)11-10-27-13-18-12-19(31)4-5-20(18)23-14-26(3)21(6-7-24(26)32)22(30(23,27)34)8-9-28(27,33)15-29/h4-5,12,21-24,31-34H,6-11,13-17H2,1-3H3/t21-,22-,23?,24-,26-,27+,28+,30-/m0/s1.
What are the key properties of (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol?
(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol has a molecular weight of 498.66 g/mol, XLogP of 4.02, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol is sourced from PubChem (CID 70364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).