10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane

C26H42O — CID 142080757

IUPAC10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC/C=C/CC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H36O.C2H6/c1-4-5-6-7-17-9-11-21-20-10-8-18-16-19(25)12-14-24(18,3)22(20)13-15-23(17,21)2;1-2/h5-6,8,10,17,19,21-22,25H,4,7,9,11-16H2,1-3H3;1-2H3/b6-5+;
InChIKeyRNUUFMMIXVRWSV-IPZCTEOASA-N
MW370.62 g/mol
LogP7.23
Rot. Bonds3

About 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane

10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane (PubChem CID 142080757) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane.

Molecular Properties

Compound Name10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
PubChem CID142080757
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC/C=C/CC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H36O.C2H6/c1-4-5-6-7-17-9-11-21-20-10-8-18-16-19(25)12-14-24(18,3)22(20)13-15-23(17,21)2;1-2/h5-6,8,10,17,19,21-22,25H,4,7,9,11-16H2,1-3H3;1-2H3/b6-5+;
InChIKeyRNUUFMMIXVRWSV-IPZCTEOASA-N
XLogP7.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70864193
10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178001541
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70410550
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
(3R,9S,10R,13R,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936211
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 69038825
2-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
CID 146565854
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54331810
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(9S,10R,13R,14R,17R)-17-[(2R)-1-cyclohexylpropan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69414079

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
The IUPAC name of 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane (CID 142080757) is 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane.
What is the SMILES notation for 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
The canonical SMILES for 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane is CC.CC/C=C/CC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
The InChIKey is RNUUFMMIXVRWSV-IPZCTEOASA-N. The full InChI is InChI=1S/C24H36O.C2H6/c1-4-5-6-7-17-9-11-21-20-10-8-18-16-19(25)12-14-24(18,3)22(20)13-15-23(17,21)2;1-2/h5-6,8,10,17,19,21-22,25H,4,7,9,11-16H2,1-3H3;1-2H3/b6-5+;.
What are the key properties of 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane has a molecular weight of 370.62 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane is sourced from PubChem (CID 142080757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).