(13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene

C21H30O — CID 54236593

IUPAC(13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
SMILESCCC1=CCC2C3CCC4=C(CC=C(OC)C4)C3CC[C@]12C
InChIInChI=1S/C21H30O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h6-7,18-20H,4-5,8-13H2,1-3H3/t18?,19?,20?,21-/m1/s1
InChIKeyQMZWLQOEIKOTDH-YGHZMKOFSA-N
MW298.47 g/mol
LogP5.79
Rot. Bonds2

About (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene

(13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (PubChem CID 54236593) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
PubChem CID54236593
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
SMILESCCC1=CCC2C3CCC4=C(CC=C(OC)C4)C3CC[C@]12C
InChIInChI=1S/C21H30O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h6-7,18-20H,4-5,8-13H2,1-3H3/t18?,19?,20?,21-/m1/s1
InChIKeyQMZWLQOEIKOTDH-YGHZMKOFSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 134933035
(8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 53904203
(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877612
(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877623
(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877656
(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877661
(2R,17E)-17-(1-fluoroethylidene)-3-methoxy-2,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877670
1-Fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,10,10b,11,12-dodecahydrochrysene
CID 68208516
1-Fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,6,6a,7,10,10b,11,12-dodecahydrochrysene
CID 124032585
6-Oxaestrapentaene
CID 129795956
(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene
CID 134837450
[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane
CID 134879674

Frequently Asked Questions

What is the IUPAC name of (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (CID 54236593) is (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is CCC1=CCC2C3CCC4=C(CC=C(OC)C4)C3CC[C@]12C.
What is the InChIKey of (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The InChIKey is QMZWLQOEIKOTDH-YGHZMKOFSA-N. The full InChI is InChI=1S/C21H30O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h6-7,18-20H,4-5,8-13H2,1-3H3/t18?,19?,20?,21-/m1/s1.
What are the key properties of (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
(13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene has a molecular weight of 298.47 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-ethyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54236593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).