10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene

C30H52 — CID 142521836

IUPAC10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene
SMILESC=CCC(C)C.CC.CCCC1CCC2C3=CC=C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C22H34.C6H12.C2H6/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3;1-4-5-6(2)3;1-2/h9,11,16,19-20H,4-8,10,12-15H2,1-3H3;4,6H,1,5H2,2-3H3;1-2H3
InChIKeyAGFWRRLXYKRUKB-UHFFFAOYSA-N
MW412.75 g/mol
LogP9.92
Rot. Bonds4

About 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene

10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene (PubChem CID 142521836) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene.

Molecular Properties

Compound Name10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene
PubChem CID142521836
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene
SMILESC=CCC(C)C.CC.CCCC1CCC2C3=CC=C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C22H34.C6H12.C2H6/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3;1-4-5-6(2)3;1-2/h9,11,16,19-20H,4-8,10,12-15H2,1-3H3;4,6H,1,5H2,2-3H3;1-2H3
InChIKeyAGFWRRLXYKRUKB-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene with MolForge

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Related Compounds

CID 177344238
CID 177344238
(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
(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
CID 154089397
(6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-1-ol
CID 66816583
(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
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
(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
(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
(9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 20839369
(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
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
[(3S,9R,10R,13R,14S,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-yl] acetate
CID 163029556

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene?
The IUPAC name of 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene (CID 142521836) is 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene.
What is the SMILES notation for 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene?
The canonical SMILES for 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene is C=CCC(C)C.CC.CCCC1CCC2C3=CC=C4CCCCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene?
The InChIKey is AGFWRRLXYKRUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34.C6H12.C2H6/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3;1-4-5-6(2)3;1-2/h9,11,16,19-20H,4-8,10,12-15H2,1-3H3;4,6H,1,5H2,2-3H3;1-2H3.
What are the key properties of 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene?
10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene has a molecular weight of 412.75 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-propyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylpent-1-ene is sourced from PubChem (CID 142521836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).