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

C19H26O — CID 18315275

IUPAC3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CCC3C2CCC2(C)C=CCC32)C1
InChIInChI=1S/C19H26O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h3,6,10,16-18H,4-5,7-9,11-12H2,1-2H3
InChIKeyPWNJJWLINKQYKM-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.01
Rot. Bonds1

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

3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (PubChem CID 18315275) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
PubChem CID18315275
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CCC3C2CCC2(C)C=CCC32)C1
InChIInChI=1S/C19H26O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h3,6,10,16-18H,4-5,7-9,11-12H2,1-2H3
InChIKeyPWNJJWLINKQYKM-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.01
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
(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877661
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
(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 138979080
3-Methoxy-8-(methoxymethyl)-4b,8-dimethyl-1,4,5,6,7,8a,9,10-octahydrophenanthrene
CID 325579
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54770305
3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 9835509

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (CID 18315275) is 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is COC1=CCC2=C(CCC3C2CCC2(C)C=CCC32)C1.
What is the InChIKey of 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The InChIKey is PWNJJWLINKQYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h3,6,10,16-18H,4-5,7-9,11-12H2,1-2H3.
What are the key properties of 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene has a molecular weight of 270.42 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 18315275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).