11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C29H40O2 — CID 142139760

IUPAC11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC(C)c1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC(C)(C)CCC4=C23)cc1
InChIInChI=1S/C29H40O2/c1-18(31-5)19-6-8-20(9-7-19)24-17-29(4)25(12-13-26(29)30)23-11-10-21-16-28(2,3)15-14-22(21)27(23)24/h6-9,18,21,23-25H,10-17H2,1-5H3
InChIKeyFOGDDAMOPOZTNM-UHFFFAOYSA-N
MW420.64 g/mol
LogP7.40
Rot. Bonds3

About 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 142139760) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID142139760
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC(C)c1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC(C)(C)CCC4=C23)cc1
InChIInChI=1S/C29H40O2/c1-18(31-5)19-6-8-20(9-7-19)24-17-29(4)25(12-13-26(29)30)23-11-10-21-16-28(2,3)15-14-22(21)27(23)24/h6-9,18,21,23-25H,10-17H2,1-5H3
InChIKeyFOGDDAMOPOZTNM-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715
tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
CID 166488288
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735
(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143531191
(8S,11R,13S,14S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204353
(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 12044128
(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10525399
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 131698774
(11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 71241692
(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 71236743
(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one
CID 139648830
(8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204333

Frequently Asked Questions

What is the IUPAC name of 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 142139760) is 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is COC(C)c1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC(C)(C)CCC4=C23)cc1.
What is the InChIKey of 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is FOGDDAMOPOZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-18(31-5)19-6-8-20(9-7-19)24-17-29(4)25(12-13-26(29)30)23-11-10-21-16-28(2,3)15-14-22(21)27(23)24/h6-9,18,21,23-25H,10-17H2,1-5H3.
What are the key properties of 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 420.64 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(1-methoxyethyl)phenyl]-3,3,13-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 142139760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).