3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one

C29H38O4 — CID 123303794

IUPAC3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one
SMILESCC1C(O)C2(OC3CCC(C2C)C2(C)C=CC4=C(C=CC5=CC(=O)CCC54C)C32)OC1(C)C
InChIInChI=1S/C29H38O4/c1-16-21-9-10-23(32-29(16)25(31)17(2)26(3,4)33-29)24-20-8-7-18-15-19(30)11-13-27(18,5)22(20)12-14-28(21,24)6/h7-8,12,14-17,21,23-25,31H,9-11,13H2,1-6H3
InChIKeyXQPCLDLHARRPSN-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.29
Rot. Bonds

About 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one

3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one (PubChem CID 123303794) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one.

Molecular Properties

Compound Name3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one
PubChem CID123303794
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one
SMILESCC1C(O)C2(OC3CCC(C2C)C2(C)C=CC4=C(C=CC5=CC(=O)CCC54C)C32)OC1(C)C
InChIInChI=1S/C29H38O4/c1-16-21-9-10-23(32-29(16)25(31)17(2)26(3,4)33-29)24-20-8-7-18-15-19(30)11-13-27(18,5)22(20)12-14-28(21,24)6/h7-8,12,14-17,21,23-25,31H,9-11,13H2,1-6H3
InChIKeyXQPCLDLHARRPSN-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one with MolForge

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Related Compounds

3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione
CID 76525141
(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione
CID 57406239
(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one
CID 163040845
(1S,3'R,4'S,14R,15R,16S,17S)-3'-hydroxy-4',5',5',10,14,15,16-heptamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7,13-trione
CID 122575665
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163065900
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
(8S,9S,10R,11R,12R,13R,14S,17S)-17-acetyl-11-hydroxy-10,12,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11954091
(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163023067
(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54385918
(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163013052
15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one
CID 143236815

Frequently Asked Questions

What is the IUPAC name of 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one?
The IUPAC name of 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one (CID 123303794) is 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one.
What is the SMILES notation for 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one?
The canonical SMILES for 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one is CC1C(O)C2(OC3CCC(C2C)C2(C)C=CC4=C(C=CC5=CC(=O)CCC54C)C32)OC1(C)C.
What is the InChIKey of 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one?
The InChIKey is XQPCLDLHARRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-16-21-9-10-23(32-29(16)25(31)17(2)26(3,4)33-29)24-20-8-7-18-15-19(30)11-13-27(18,5)22(20)12-14-28(21,24)6/h7-8,12,14-17,21,23-25,31H,9-11,13H2,1-6H3.
What are the key properties of 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one?
3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one has a molecular weight of 450.62 g/mol, XLogP of 5.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one is sourced from PubChem (CID 123303794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).