(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one

C22H32O2 — CID 68779143

IUPAC(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]23CC=CC(=O)[C@H]2CC[C@@H]13
InChIInChI=1S/C22H32O2/c1-21-11-8-15(23)13-14(21)4-5-16-17(21)9-12-22-10-2-3-20(24)19(22)7-6-18(16)22/h2-3,14-19,23H,4-13H2,1H3/t14-,15-,16-,17+,18+,19-,21+,22-/m1/s1
InChIKeySQZBHYGYIMALBY-YVIUVAHCSA-N
MW328.50 g/mol
LogP4.52
Rot. Bonds

About (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one

(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one (PubChem CID 68779143) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one.

Molecular Properties

Compound Name(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one
PubChem CID68779143
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]23CC=CC(=O)[C@H]2CC[C@@H]13
InChIInChI=1S/C22H32O2/c1-21-11-8-15(23)13-14(21)4-5-16-17(21)9-12-22-10-2-3-20(24)19(22)7-6-18(16)22/h2-3,14-19,23H,4-13H2,1H3/t14-,15-,16-,17+,18+,19-,21+,22-/m1/s1
InChIKeySQZBHYGYIMALBY-YVIUVAHCSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one with MolForge

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Related Compounds

(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
(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
(3S,5S)-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 11303
(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,5R,8S,9S,10S,13S,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 7056472
(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
(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
(3R,5S)-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 2825511
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102179681

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one?
The IUPAC name of (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one (CID 68779143) is (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one.
What is the SMILES notation for (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one?
The canonical SMILES for (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]23CC=CC(=O)[C@H]2CC[C@@H]13.
What is the InChIKey of (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one?
The InChIKey is SQZBHYGYIMALBY-YVIUVAHCSA-N. The full InChI is InChI=1S/C22H32O2/c1-21-11-8-15(23)13-14(21)4-5-16-17(21)9-12-22-10-2-3-20(24)19(22)7-6-18(16)22/h2-3,14-19,23H,4-13H2,1H3/t14-,15-,16-,17+,18+,19-,21+,22-/m1/s1.
What are the key properties of (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one?
(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one has a molecular weight of 328.50 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one is sourced from PubChem (CID 68779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).