(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C21H32O2 — CID 54300386

IUPAC(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC)CC(OC)=CC4
InChIInChI=1S/C21H32O2/c1-4-21-12-11-17-16-8-6-15(22-2)13-14(16)5-7-18(17)19(21)9-10-20(21)23-3/h6,17-20H,4-5,7-13H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeySDTOGDRSZDWKSV-MJCUULBUSA-N
MW316.49 g/mol
LogP5.25
Rot. Bonds3

About (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 54300386) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID54300386
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC)CC(OC)=CC4
InChIInChI=1S/C21H32O2/c1-4-21-12-11-17-16-8-6-15(22-2)13-14(16)5-7-18(17)19(21)9-10-20(21)23-3/h6,17-20H,4-5,7-13H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeySDTOGDRSZDWKSV-MJCUULBUSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
(8S,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 165344271
(8S,9S,13R,14S)-3-methoxy-13,16,16-trimethyl-4,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 154332393
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
(1S)-1-[(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 67787575
17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
CID 22958113
(8R,9S,13S,14S)-17-ethenylidene-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 87442186
(1R,2S,4S,6S,7S,10S)-6-ethoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 67833479
(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 71572662
(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 15718555
(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576492
(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576493

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 54300386) is (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC)CC(OC)=CC4.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is SDTOGDRSZDWKSV-MJCUULBUSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-21-12-11-17-16-8-6-15(22-2)13-14(16)5-7-18(17)19(21)9-10-20(21)23-3/h6,17-20H,4-5,7-13H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 316.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54300386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).