(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O2 — CID 166649080

IUPAC(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CCC12C(C)C
InChIInChI=1S/C21H30O2/c1-13(2)21-11-10-17-16-7-5-15(22)12-14(16)4-6-18(17)19(21)8-9-20(21)23-3/h12-13,18-20H,4-11H2,1-3H3/t18-,19+,20+,21?/m1/s1
InChIKeyUHFAUTKNCXWYIY-NEAJECIWSA-N
MW314.47 g/mol
LogP4.84
Rot. Bonds2

About (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 166649080) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID166649080
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CCC12C(C)C
InChIInChI=1S/C21H30O2/c1-13(2)21-11-10-17-16-7-5-15(22)12-14(16)4-6-18(17)19(21)8-9-20(21)23-3/h12-13,18-20H,4-11H2,1-3H3/t18-,19+,20+,21?/m1/s1
InChIKeyUHFAUTKNCXWYIY-NEAJECIWSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(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
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728
(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 164522384
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154061007
(8S,13S,14S,17R)-13-methyl-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54410469
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 175934309
(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 141079815
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70261450
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451

Frequently Asked Questions

What is the IUPAC name of (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 166649080) is (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CCC12C(C)C.
What is the InChIKey of (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UHFAUTKNCXWYIY-NEAJECIWSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)21-11-10-17-16-7-5-15(22)12-14(16)4-6-18(17)19(21)8-9-20(21)23-3/h12-13,18-20H,4-11H2,1-3H3/t18-,19+,20+,21?/m1/s1.
What are the key properties of (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 314.47 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166649080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).