(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine

C28H41N — CID 153335286

About (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine

(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine (PubChem CID 153335286) has the molecular formula C28H41N and a molecular weight of 391.64 g/mol. Its IUPAC name is (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
• PubChem CID: 153335286
• Molecular Formula: C28H41N
• Molecular Weight: 391.64 g/mol
• Exact Mass: 391.32
• IUPAC Name: (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
• SMILES: [H]/N=C/C(/C=C\C)=C(\C=C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H41N/c1-6-8-20(18-29)22(7-2)24-11-12-25-23-10-9-21-17-19(3)13-15-27(21,4)26(23)14-16-28(24,25)5/h6-9,18-19,23-26,29H,2,10-17H2,1,3-5H3/b8-6-,22-20+,29-18+
• InChIKey: HJMAKYCBTFDKHN-RJDWWASYSA-N
• XLogP: 7.91
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.64
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?

The IUPAC name of (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine (CID 153335286) is (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine.

What is the SMILES notation for (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?

The canonical SMILES for (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine is [H]/N=C/C(/C=C\C)=C(\C=C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.

What is the InChIKey of (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?

The InChIKey is HJMAKYCBTFDKHN-RJDWWASYSA-N. The full InChI is InChI=1S/C28H41N/c1-6-8-20(18-29)22(7-2)24-11-12-25-23-10-9-21-17-19(3)13-15-27(21,4)26(23)14-16-28(24,25)5/h6-9,18-19,23-26,29H,2,10-17H2,1,3-5H3/b8-6-,22-20+,29-18+.

What are the key properties of (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?

(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine has a molecular weight of 391.64 g/mol, XLogP of 7.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 153335286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).