1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane

C27H41N — CID 143287973

IUPAC1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane
SMILESC=C/C(=N\C=C/C)C1=CCC2C3CC=C4CCCCC4(C)C3CCC12C.CC
InChIInChI=1S/C25H35N.C2H6/c1-5-17-26-23(6-2)22-13-12-20-19-11-10-18-9-7-8-15-24(18,3)21(19)14-16-25(20,22)4;1-2/h5-6,10,13,17,19-21H,2,7-9,11-12,14-16H2,1,3-4H3;1-2H3/b17-5-,26-23+;
InChIKeyVLGSSLPNVJWJNF-YBGYVMRMSA-N
MW379.63 g/mol
LogP8.06
Rot. Bonds3

About 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane

1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane (PubChem CID 143287973) has the molecular formula C27H41N and a molecular weight of 379.63 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane.

Molecular Properties

Compound Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane
PubChem CID143287973
Molecular FormulaC27H41N
Molecular Weight379.63 g/mol
Exact Mass379.32
IUPAC Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane
SMILESC=C/C(=N\C=C/C)C1=CCC2C3CC=C4CCCCC4(C)C3CCC12C.CC
InChIInChI=1S/C25H35N.C2H6/c1-5-17-26-23(6-2)22-13-12-20-19-11-10-18-9-7-8-15-24(18,3)21(19)14-16-25(20,22)4;1-2/h5-6,10,13,17,19-21H,2,7-9,11-12,14-16H2,1,3-4H3;1-2H3/b17-5-,26-23+;
InChIKeyVLGSSLPNVJWJNF-YBGYVMRMSA-N
XLogP8.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 58.06
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-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane?
The IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane (CID 143287973) is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane.
What is the SMILES notation for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane?
The canonical SMILES for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane is C=C/C(=N\C=C/C)C1=CCC2C3CC=C4CCCCC4(C)C3CCC12C.CC.
What is the InChIKey of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane?
The InChIKey is VLGSSLPNVJWJNF-YBGYVMRMSA-N. The full InChI is InChI=1S/C25H35N.C2H6/c1-5-17-26-23(6-2)22-13-12-20-19-11-10-18-9-7-8-15-24(18,3)21(19)14-16-25(20,22)4;1-2/h5-6,10,13,17,19-21H,2,7-9,11-12,14-16H2,1,3-4H3;1-2H3/b17-5-,26-23+;.
What are the key properties of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane?
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane has a molecular weight of 379.63 g/mol, XLogP of 8.06, 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-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine;ethane is sourced from PubChem (CID 143287973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).