(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one

C22H28O3 — CID 24940311

IUPAC(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)C13C=C[C@@]2(C(=O)CO)CC3
InChIInChI=1S/C22H28O3/c1-20-7-6-17-16-4-3-15(24)12-14(16)2-5-18(17)21(20)8-10-22(20,11-9-21)19(25)13-23/h8,10,12,16-18,23H,2-7,9,11,13H2,1H3/t16-,17+,18+,20-,21?,22-/m0/s1
InChIKeyQZVGKHLWWIBGAE-UKIXRDAESA-N
MW340.46 g/mol
LogP3.62
Rot. Bonds2

About (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one

(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one (PubChem CID 24940311) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one.

Molecular Properties

Compound Name(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one
PubChem CID24940311
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)C13C=C[C@@]2(C(=O)CO)CC3
InChIInChI=1S/C22H28O3/c1-20-7-6-17-16-4-3-15(24)12-14(16)2-5-18(17)21(20)8-10-22(20,11-9-21)19(25)13-23/h8,10,12,16-18,23H,2-7,9,11,13H2,1H3/t16-,17+,18+,20-,21?,22-/m0/s1
InChIKeyQZVGKHLWWIBGAE-UKIXRDAESA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one with MolForge

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Related Compounds

(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 70148153
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
ethyl (8R,9S,10R,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028465
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525

Frequently Asked Questions

What is the IUPAC name of (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one?
The IUPAC name of (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one (CID 24940311) is (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one.
What is the SMILES notation for (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one?
The canonical SMILES for (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)C13C=C[C@@]2(C(=O)CO)CC3.
What is the InChIKey of (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one?
The InChIKey is QZVGKHLWWIBGAE-UKIXRDAESA-N. The full InChI is InChI=1S/C22H28O3/c1-20-7-6-17-16-4-3-15(24)12-14(16)2-5-18(17)21(20)8-10-22(20,11-9-21)19(25)13-23/h8,10,12,16-18,23H,2-7,9,11,13H2,1H3/t16-,17+,18+,20-,21?,22-/m0/s1.
What are the key properties of (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one?
(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one has a molecular weight of 340.46 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one is sourced from PubChem (CID 24940311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).