(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol

C36H50O5S — CID 67902187

IUPAC(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
SMILESCC1(C)COC2(CC[C@@]34Sc5cc(C6(C)OCC(C)(C)CO6)ccc5[C@H]5C[C@]6(C)[C@@H](O)CC[C@H]6C(CC=C3C2)C54)OC1
InChIInChI=1S/C36H50O5S/c1-31(2)18-38-34(6,39-19-31)22-7-9-24-26-17-33(5)27(11-12-29(33)37)25-10-8-23-16-35(40-20-32(3,4)21-41-35)13-14-36(23,30(25)26)42-28(24)15-22/h7-9,15,25-27,29-30,37H,10-14,16-21H2,1-6H3/t25?,26-,27+,29+,30?,33+,36-/m1/s1
InChIKeyZHYZTOSLHJDOGA-JRLHIXPRSA-N
MW594.86 g/mol
LogP7.56
Rot. Bonds1

About (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol

(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol (PubChem CID 67902187) has the molecular formula C36H50O5S and a molecular weight of 594.86 g/mol. Its IUPAC name is (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol.

Molecular Properties

Compound Name(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
PubChem CID67902187
Molecular FormulaC36H50O5S
Molecular Weight594.86 g/mol
Exact Mass594.34
IUPAC Name(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
SMILESCC1(C)COC2(CC[C@@]34Sc5cc(C6(C)OCC(C)(C)CO6)ccc5[C@H]5C[C@]6(C)[C@@H](O)CC[C@H]6C(CC=C3C2)C54)OC1
InChIInChI=1S/C36H50O5S/c1-31(2)18-38-34(6,39-19-31)22-7-9-24-26-17-33(5)27(11-12-29(33)37)25-10-8-23-16-35(40-20-32(3,4)21-41-35)13-14-36(23,30(25)26)42-28(24)15-22/h7-9,15,25-27,29-30,37H,10-14,16-21H2,1-6H3/t25?,26-,27+,29+,30?,33+,36-/m1/s1
InChIKeyZHYZTOSLHJDOGA-JRLHIXPRSA-N
XLogP7.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol with MolForge

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Related Compounds

(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
CID 67902062
(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15086096
(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
(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 22883473
4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile
CID 22883479
(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
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 10992393
(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 102057153
(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 158181907
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753

Frequently Asked Questions

What is the IUPAC name of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?
The IUPAC name of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol (CID 67902187) is (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol.
What is the SMILES notation for (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?
The canonical SMILES for (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol is CC1(C)COC2(CC[C@@]34Sc5cc(C6(C)OCC(C)(C)CO6)ccc5[C@H]5C[C@]6(C)[C@@H](O)CC[C@H]6C(CC=C3C2)C54)OC1.
What is the InChIKey of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?
The InChIKey is ZHYZTOSLHJDOGA-JRLHIXPRSA-N. The full InChI is InChI=1S/C36H50O5S/c1-31(2)18-38-34(6,39-19-31)22-7-9-24-26-17-33(5)27(11-12-29(33)37)25-10-8-23-16-35(40-20-32(3,4)21-41-35)13-14-36(23,30(25)26)42-28(24)15-22/h7-9,15,25-27,29-30,37H,10-14,16-21H2,1-6H3/t25?,26-,27+,29+,30?,33+,36-/m1/s1.
What are the key properties of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?
(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol has a molecular weight of 594.86 g/mol, XLogP of 7.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol is sourced from PubChem (CID 67902187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).