17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C26H40 — CID 145161904

IUPAC17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1C=CC2(C)C(CCC3C2C(C)CC2(C)C3CC(C)C2C(=C)CC)C1
InChIInChI=1S/C26H40/c1-8-17(3)23-18(4)14-22-21-10-9-20-13-16(2)11-12-25(20,6)24(21)19(5)15-26(22,23)7/h11-12,18-24H,2-3,8-10,13-15H2,1,4-7H3
InChIKeyCJGZKMIUWBPTTO-UHFFFAOYSA-N
MW352.61 g/mol
LogP7.44
Rot. Bonds2

About 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 145161904) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID145161904
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1C=CC2(C)C(CCC3C2C(C)CC2(C)C3CC(C)C2C(=C)CC)C1
InChIInChI=1S/C26H40/c1-8-17(3)23-18(4)14-22-21-10-9-20-13-16(2)11-12-25(20,6)24(21)19(5)15-26(22,23)7/h11-12,18-24H,2-3,8-10,13-15H2,1,4-7H3
InChIKeyCJGZKMIUWBPTTO-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,10R,11S,13S,14S,16S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134365977
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154279412
(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143915305
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22810102
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56979516
(16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142157435
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600
[2-[(5R,8S,9S,10R,11R,13S,14R,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7213561
(11S)-17-butanoyl-10,11,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 143830098

Frequently Asked Questions

What is the IUPAC name of 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 145161904) is 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C=C1C=CC2(C)C(CCC3C2C(C)CC2(C)C3CC(C)C2C(=C)CC)C1.
What is the InChIKey of 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is CJGZKMIUWBPTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40/c1-8-17(3)23-18(4)14-22-21-10-9-20-13-16(2)11-12-25(20,6)24(21)19(5)15-26(22,23)7/h11-12,18-24H,2-3,8-10,13-15H2,1,4-7H3.
What are the key properties of 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 352.61 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-but-1-en-2-yl-10,11,13,16-tetramethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145161904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).