(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

C22H30O2 — CID 11012845

IUPAC(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4CC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-13(23)17-3-4-18-16-11-14-5-9-22(10-6-15(24)12-20(14)22)19(16)7-8-21(17,18)2/h12,14,16-19H,3-11H2,1-2H3/t14-,16+,17-,18+,19+,21-,22-/m1/s1
InChIKeyWZJHIKKYJOYVAN-HVFBKPLUSA-N
MW326.48 g/mol
LogP4.72
Rot. Bonds1

About (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (PubChem CID 11012845) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
PubChem CID11012845
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4CC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-13(23)17-3-4-18-16-11-14-5-9-22(10-6-15(24)12-20(14)22)19(16)7-8-21(17,18)2/h12,14,16-19H,3-11H2,1-2H3/t14-,16+,17-,18+,19+,21-,22-/m1/s1
InChIKeyWZJHIKKYJOYVAN-HVFBKPLUSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one with MolForge

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Related Compounds

(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 10154573
(1S,5S,12S)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635923
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531
17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53461852
17-acetyl-10,13-dimethyl-6-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23579367
[(6S,8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 124921336
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The IUPAC name of (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (CID 11012845) is (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.
What is the SMILES notation for (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The canonical SMILES for (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4CC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The InChIKey is WZJHIKKYJOYVAN-HVFBKPLUSA-N. The full InChI is InChI=1S/C22H30O2/c1-13(23)17-3-4-18-16-11-14-5-9-22(10-6-15(24)12-20(14)22)19(16)7-8-21(17,18)2/h12,14,16-19H,3-11H2,1-2H3/t14-,16+,17-,18+,19+,21-,22-/m1/s1.
What are the key properties of (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one has a molecular weight of 326.48 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is sourced from PubChem (CID 11012845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).