(8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one

C18H22O2 — CID 71752659

IUPAC(8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C(=C3C=C[C@]4(C)[C@H](O)CC[C@H]4[C@@H]3CC2([2H])[2H])CC([2H])([2H])C1=O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1/i2D2,3D2,10D
InChIKeyMEHHPFQKXOUFFV-YSROYYNDSA-N
MW275.40 g/mol
LogP3.33
Rot. Bonds

About (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 71752659) has the molecular formula C18H22O2 and a molecular weight of 275.40 g/mol. Its IUPAC name is (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID71752659
Molecular FormulaC18H22O2
Molecular Weight275.40 g/mol
Exact Mass275.19
IUPAC Name(8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C(=C3C=C[C@]4(C)[C@H](O)CC[C@H]4[C@@H]3CC2([2H])[2H])CC([2H])([2H])C1=O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1/i2D2,3D2,10D
InChIKeyMEHHPFQKXOUFFV-YSROYYNDSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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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,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
(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
(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one
CID 91363505
(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
(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
(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 168849685

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one (CID 71752659) is (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one is [2H]C1=C2C(=C3C=C[C@]4(C)[C@H](O)CC[C@H]4[C@@H]3CC2([2H])[2H])CC([2H])([2H])C1=O.
What is the InChIKey of (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MEHHPFQKXOUFFV-YSROYYNDSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1/i2D2,3D2,10D.
What are the key properties of (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 275.40 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 (8S,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-13-methyl-7,8,14,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71752659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).