(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

C32H40O4 — CID 22842739

IUPAC(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
SMILESC#Cc1cccc2c1C[C@]13CCC4(C[C@]1(O)CCC1C3C2C[C@]2(C)C(=O)CC[C@@H]12)OCC(C)(C)CO4
InChIInChI=1S/C32H40O4/c1-5-20-7-6-8-21-23(20)16-30-13-14-32(35-18-28(2,3)19-36-32)17-31(30,34)12-11-22-25-9-10-26(33)29(25,4)15-24(21)27(22)30/h1,6-8,22,24-25,27,34H,9-19H2,2-4H3/t22?,24?,25-,27?,29-,30-,31+/m0/s1
InChIKeyMFSDHMQLTGYYIC-AMGYOJBKSA-N
MW488.67 g/mol
LogP5.39
Rot. Bonds

About (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

(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 (PubChem CID 22842739) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22842739
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(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
SMILESC#Cc1cccc2c1C[C@]13CCC4(C[C@]1(O)CCC1C3C2C[C@]2(C)C(=O)CC[C@@H]12)OCC(C)(C)CO4
InChIInChI=1S/C32H40O4/c1-5-20-7-6-8-21-23(20)16-30-13-14-32(35-18-28(2,3)19-36-32)17-31(30,34)12-11-22-25-9-10-26(33)29(25,4)15-24(21)27(22)30/h1,6-8,22,24-25,27,34H,9-19H2,2-4H3/t22?,24?,25-,27?,29-,30-,31+/m0/s1
InChIKeyMFSDHMQLTGYYIC-AMGYOJBKSA-N
XLogP5.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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'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
(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 22853987
(5'R,11'S,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 144519426
(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 118618542
(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
CID 67788008
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
(1'S,5'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'-one
CID 13340397
(5'R,8'R,9'R,10'R,11'S,13'S,14'S)-11'-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11016999
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#Cc1cccc2c1C[C@]13CCC4(C[C@]1(O)CCC1C3C2C[C@]2(C)C(=O)CC[C@@H]12)OCC(C)(C)CO4.
What is the InChIKey of (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?
The InChIKey is MFSDHMQLTGYYIC-AMGYOJBKSA-N. The full InChI is InChI=1S/C32H40O4/c1-5-20-7-6-8-21-23(20)16-30-13-14-32(35-18-28(2,3)19-36-32)17-31(30,34)12-11-22-25-9-10-26(33)29(25,4)15-24(21)27(22)30/h1,6-8,22,24-25,27,34H,9-19H2,2-4H3/t22?,24?,25-,27?,29-,30-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.67 g/mol, XLogP of 5.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22842739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).