2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde

C20H22O4 — CID 10903507

IUPAC2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde
SMILESO=CC[C@@H]1CC[C@H]2[C@@H]3CCc4ccc(O)cc4[C@H]3[C@H]3C[C@@]12OC3=O
InChIInChI=1S/C20H22O4/c21-8-7-12-3-6-17-14-5-2-11-1-4-13(22)9-15(11)18(14)16-10-20(12,17)24-19(16)23/h1,4,8-9,12,14,16-18,22H,2-3,5-7,10H2/t12-,14-,16+,17-,18-,20+/m0/s1
InChIKeyQYISCWXWOQTUDO-JXXSYMQWSA-N
MW326.39 g/mol
LogP2.97
Rot. Bonds2

About 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde

2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde (PubChem CID 10903507) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde
PubChem CID10903507
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde
SMILESO=CC[C@@H]1CC[C@H]2[C@@H]3CCc4ccc(O)cc4[C@H]3[C@H]3C[C@@]12OC3=O
InChIInChI=1S/C20H22O4/c21-8-7-12-3-6-17-14-5-2-11-1-4-13(22)9-15(11)18(14)16-10-20(12,17)24-19(16)23/h1,4,8-9,12,14,16-18,22H,2-3,5-7,10H2/t12-,14-,16+,17-,18-,20+/m0/s1
InChIKeyQYISCWXWOQTUDO-JXXSYMQWSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one
CID 10870622
(1S,2R,5R,6S,15S,16S)-2-ethenyl-11-methoxy-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-17-one
CID 101094008
2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)acetaldehyde
CID 45098204
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23396844
(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)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-ethylacetamide
CID 53319800
2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde
CID 101026378
(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
(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,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 25229533
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde?
The IUPAC name of 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde (CID 10903507) is 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde is O=CC[C@@H]1CC[C@H]2[C@@H]3CCc4ccc(O)cc4[C@H]3[C@H]3C[C@@]12OC3=O.
What is the InChIKey of 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde?
The InChIKey is QYISCWXWOQTUDO-JXXSYMQWSA-N. The full InChI is InChI=1S/C20H22O4/c21-8-7-12-3-6-17-14-5-2-11-1-4-13(22)9-15(11)18(14)16-10-20(12,17)24-19(16)23/h1,4,8-9,12,14,16-18,22H,2-3,5-7,10H2/t12-,14-,16+,17-,18-,20+/m0/s1.
What are the key properties of 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde?
2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde has a molecular weight of 326.39 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde is sourced from PubChem (CID 10903507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).