(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one

C22H34O2 — CID 11484329

IUPAC(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CCC(=O)C[C@H]2CC[C@@H]13
InChIInChI=1S/C22H34O2/c1-21-9-6-16(23)12-14(21)2-4-18-19(21)8-11-22-10-7-17(24)13-15(22)3-5-20(18)22/h14-16,18-20,23H,2-13H2,1H3/t14-,15-,16-,18-,19+,20+,21+,22-/m1/s1
InChIKeyVBMBLOHWTJOZMT-ZKVBVRCCSA-N
MW330.51 g/mol
LogP4.74
Rot. Bonds

About (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one

(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one (PubChem CID 11484329) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one.

Molecular Properties

Compound Name(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one
PubChem CID11484329
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CCC(=O)C[C@H]2CC[C@@H]13
InChIInChI=1S/C22H34O2/c1-21-9-6-16(23)12-14(21)2-4-18-19(21)8-11-22-10-7-17(24)13-15(22)3-5-20(18)22/h14-16,18-20,23H,2-13H2,1H3/t14-,15-,16-,18-,19+,20+,21+,22-/m1/s1
InChIKeyVBMBLOHWTJOZMT-ZKVBVRCCSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one with MolForge

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Related Compounds

[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(3R,5S,8S,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 20758703
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one?
The IUPAC name of (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one (CID 11484329) is (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one.
What is the SMILES notation for (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one?
The canonical SMILES for (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CCC(=O)C[C@H]2CC[C@@H]13.
What is the InChIKey of (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one?
The InChIKey is VBMBLOHWTJOZMT-ZKVBVRCCSA-N. The full InChI is InChI=1S/C22H34O2/c1-21-9-6-16(23)12-14(21)2-4-18-19(21)8-11-22-10-7-17(24)13-15(22)3-5-20(18)22/h14-16,18-20,23H,2-13H2,1H3/t14-,15-,16-,18-,19+,20+,21+,22-/m1/s1.
What are the key properties of (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one?
(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one has a molecular weight of 330.51 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one is sourced from PubChem (CID 11484329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).