1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane

C30H53N — CID 168883636

IUPAC1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane
SMILESC.C=CC/N=C(\C)C1CCC2C3CCC4=CC(=C)CCC4(C)C3CCC12C.CC.CC
InChIInChI=1S/C25H37N.2C2H6.CH4/c1-6-15-26-18(3)21-9-10-22-20-8-7-19-16-17(2)11-13-24(19,4)23(20)12-14-25(21,22)5;2*1-2;/h6,16,20-23H,1-2,7-15H2,3-5H3;2*1-2H3;1H4/b26-18+;;;
InChIKeyCTTIWUPMLWHCAD-DMVWOWLWSA-N
MW427.76 g/mol
LogP9.46
Rot. Bonds3

About 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane

1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane (PubChem CID 168883636) has the molecular formula C30H53N and a molecular weight of 427.76 g/mol. Its IUPAC name is 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane.

Molecular Properties

Compound Name1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane
PubChem CID168883636
Molecular FormulaC30H53N
Molecular Weight427.76 g/mol
Exact Mass427.42
IUPAC Name1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane
SMILESC.C=CC/N=C(\C)C1CCC2C3CCC4=CC(=C)CCC4(C)C3CCC12C.CC.CC
InChIInChI=1S/C25H37N.2C2H6.CH4/c1-6-15-26-18(3)21-9-10-22-20-8-7-19-16-17(2)11-13-24(19,4)23(20)12-14-25(21,22)5;2*1-2;/h6,16,20-23H,1-2,7-15H2,3-5H3;2*1-2H3;1H4/b26-18+;;;
InChIKeyCTTIWUPMLWHCAD-DMVWOWLWSA-N
XLogP9.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane?
The IUPAC name of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane (CID 168883636) is 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane.
What is the SMILES notation for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane?
The canonical SMILES for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane is C.C=CC/N=C(\C)C1CCC2C3CCC4=CC(=C)CCC4(C)C3CCC12C.CC.CC.
What is the InChIKey of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane?
The InChIKey is CTTIWUPMLWHCAD-DMVWOWLWSA-N. The full InChI is InChI=1S/C25H37N.2C2H6.CH4/c1-6-15-26-18(3)21-9-10-22-20-8-7-19-16-17(2)11-13-24(19,4)23(20)12-14-25(21,22)5;2*1-2;/h6,16,20-23H,1-2,7-15H2,3-5H3;2*1-2H3;1H4/b26-18+;;;.
What are the key properties of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane?
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane has a molecular weight of 427.76 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane is sourced from PubChem (CID 168883636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).