(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C19H24O3 — CID 163322360

IUPAC(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILES[2H]c1c([2H])c2c(c(OC)c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C([2H])([2H])C[C@@H]12
InChIInChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1/i5D,7D,8D2
InChIKeyPUEXVLNGOBYUEW-OVMUWQPRSA-N
MW304.42 g/mol
LogP3.83
Rot. Bonds1

About (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 163322360) has the molecular formula C19H24O3 and a molecular weight of 304.42 g/mol. Its IUPAC name is (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID163322360
Molecular FormulaC19H24O3
Molecular Weight304.42 g/mol
Exact Mass304.20
IUPAC Name(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILES[2H]c1c([2H])c2c(c(OC)c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C([2H])([2H])C[C@@H]12
InChIInChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1/i5D,7D,8D2
InChIKeyPUEXVLNGOBYUEW-OVMUWQPRSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
[(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71311485
sodium [(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 71311484
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591
(8R,9S,13S,14S)-1,4,6-trideuterio-3-deuteriooxy-2-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87560248
2,4-bis(bromomethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53463481
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10222912
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 163322360) is (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is [2H]c1c([2H])c2c(c(OC)c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C([2H])([2H])C[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PUEXVLNGOBYUEW-OVMUWQPRSA-N. The full InChI is InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1/i5D,7D,8D2.
What are the key properties of (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 304.42 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 163322360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).