(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine

C27H39N — CID 162382715

IUPAC(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine
SMILES[H]/N=C/C(=C\C=C)CCC(=C)C1CCC2C3CC=C4CCCCC4C3CCC12C
InChIInChI=1S/C27H39N/c1-4-7-20(18-28)11-10-19(2)25-14-15-26-24-13-12-21-8-5-6-9-22(21)23(24)16-17-27(25,26)3/h4,7,12,18,22-26,28H,1-2,5-6,8-11,13-17H2,3H3/b20-7-,28-18+
InChIKeyNIHQAPVVDUIABQ-APYPFRKOSA-N
MW377.62 g/mol
LogP7.66
Rot. Bonds6

About (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine

(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine (PubChem CID 162382715) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine.

Molecular Properties

Compound Name(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine
PubChem CID162382715
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine
SMILES[H]/N=C/C(=C\C=C)CCC(=C)C1CCC2C3CC=C4CCCCC4C3CCC12C
InChIInChI=1S/C27H39N/c1-4-7-20(18-28)11-10-19(2)25-14-15-26-24-13-12-21-8-5-6-9-22(21)23(24)16-17-27(25,26)3/h4,7,12,18,22-26,28H,1-2,5-6,8-11,13-17H2,3H3/b20-7-,28-18+
InChIKeyNIHQAPVVDUIABQ-APYPFRKOSA-N
XLogP7.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine with MolForge

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Related Compounds

Imino-androst-5-ene
CID 129729962
Estratrienimine
CID 129784438
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 53815562
(2Z)-2-[[(5S,8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylidene]pent-4-en-1-imine
CID 88149703
2-[[(5S,8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylidene]pent-4-en-1-imine
CID 88149704
N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
CID 90908706
(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine
CID 123356375
ethane;13-methyl-6,17-dimethylidene-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 141767724
2-[(3,13-Diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane
CID 143549773
7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene
CID 143827553
buta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827555
buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827558

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine?
The IUPAC name of (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine (CID 162382715) is (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine.
What is the SMILES notation for (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine?
The canonical SMILES for (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine is [H]/N=C/C(=C\C=C)CCC(=C)C1CCC2C3CC=C4CCCCC4C3CCC12C.
What is the InChIKey of (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine?
The InChIKey is NIHQAPVVDUIABQ-APYPFRKOSA-N. The full InChI is InChI=1S/C27H39N/c1-4-7-20(18-28)11-10-19(2)25-14-15-26-24-13-12-21-8-5-6-9-22(21)23(24)16-17-27(25,26)3/h4,7,12,18,22-26,28H,1-2,5-6,8-11,13-17H2,3H3/b20-7-,28-18+.
What are the key properties of (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine?
(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine has a molecular weight of 377.62 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine is sourced from PubChem (CID 162382715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).