(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

C31H42O6 — CID 67783333

IUPAC(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
SMILESCC1(C)COC2(CC[C@@]34Cc5cc6c(cc5C5C[C@]7(C)[C@@H](O)CC[C@H]7C(CC[C@@]3(O)C2)C54)OCO6)OC1
InChIInChI=1S/C31H42O6/c1-27(2)15-36-31(37-16-27)9-8-29-12-18-10-23-24(35-17-34-23)11-20(18)21-13-28(3)22(4-5-25(28)32)19(26(21)29)6-7-30(29,33)14-31/h10-11,19,21-22,25-26,32-33H,4-9,12-17H2,1-3H3/t19?,21?,22-,25-,26?,28-,29-,30+/m0/s1
InChIKeyMRLJHEAOTBSTLU-CFVNNBESSA-N
MW510.67 g/mol
LogP4.93
Rot. Bonds

About (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

(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 (PubChem CID 67783333) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67783333
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name(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
SMILESCC1(C)COC2(CC[C@@]34Cc5cc6c(cc5C5C[C@]7(C)[C@@H](O)CC[C@H]7C(CC[C@@]3(O)C2)C54)OCO6)OC1
InChIInChI=1S/C31H42O6/c1-27(2)15-36-31(37-16-27)9-8-29-12-18-10-23-24(35-17-34-23)11-20(18)21-13-28(3)22(4-5-25(28)32)19(26(21)29)6-7-30(29,33)14-31/h10-11,19,21-22,25-26,32-33H,4-9,12-17H2,1-3H3/t19?,21?,22-,25-,26?,28-,29-,30+/m0/s1
InChIKeyMRLJHEAOTBSTLU-CFVNNBESSA-N
XLogP4.93
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
CID 67783730
(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
CID 22842749
(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
(1'S,11'S,15'S,16'S,19'R)-4'-ethynyl-19'-hydroxy-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7-triene]-12'-one
CID 22842739
(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
(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
(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
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145342861
(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one
CID 67783844
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COC2(CC[C@@]34Cc5cc6c(cc5C5C[C@]7(C)[C@@H](O)CC[C@H]7C(CC[C@@]3(O)C2)C54)OCO6)OC1.
What is the InChIKey of (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?
The InChIKey is MRLJHEAOTBSTLU-CFVNNBESSA-N. The full InChI is InChI=1S/C31H42O6/c1-27(2)15-36-31(37-16-27)9-8-29-12-18-10-23-24(35-17-34-23)11-20(18)21-13-28(3)22(4-5-25(28)32)19(26(21)29)6-7-30(29,33)14-31/h10-11,19,21-22,25-26,32-33H,4-9,12-17H2,1-3H3/t19?,21?,22-,25-,26?,28-,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.67 g/mol, XLogP of 4.93, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67783333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).