(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one

C19H22O2 — CID 70136489

IUPAC(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one
SMILESC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@]13CC3CC2O
InChIInChI=1S/C19H22O2/c1-18-7-6-15-14-4-3-13(20)8-11(14)2-5-16(15)19(18)10-12(19)9-17(18)21/h6-8,12,16-17,21H,2-5,9-10H2,1H3/t12?,16-,17?,18-,19+/m1/s1
InChIKeyCLUVNTCIUICTMP-RAKPLWCISA-N
MW282.38 g/mol
LogP3.33
Rot. Bonds

About (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one

(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one (PubChem CID 70136489) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one.

Molecular Properties

Compound Name(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one
PubChem CID70136489
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one
SMILESC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@]13CC3CC2O
InChIInChI=1S/C19H22O2/c1-18-7-6-15-14-4-3-13(20)8-11(14)2-5-16(15)19(18)10-12(19)9-17(18)21/h6-8,12,16-17,21H,2-5,9-10H2,1H3/t12?,16-,17?,18-,19+/m1/s1
InChIKeyCLUVNTCIUICTMP-RAKPLWCISA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163367279
(8R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13041692
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13313
(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 174178247
(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one
CID 90475759
(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione
CID 57154607
[(8S,13S,14R,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7093702
[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 56636676
CID 174008770
CID 174008770
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one?
The IUPAC name of (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one (CID 70136489) is (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one.
What is the SMILES notation for (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one?
The canonical SMILES for (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one is C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@]13CC3CC2O.
What is the InChIKey of (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one?
The InChIKey is CLUVNTCIUICTMP-RAKPLWCISA-N. The full InChI is InChI=1S/C19H22O2/c1-18-7-6-15-14-4-3-13(20)8-11(14)2-5-16(15)19(18)10-12(19)9-17(18)21/h6-8,12,16-17,21H,2-5,9-10H2,1H3/t12?,16-,17?,18-,19+/m1/s1.
What are the key properties of (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one?
(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one has a molecular weight of 282.38 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one is sourced from PubChem (CID 70136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).