[(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate

C24H35IO2 — CID 144983552

About [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate

[(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate (PubChem CID 144983552) has the molecular formula C24H35IO2 and a molecular weight of 482.45 g/mol. Its IUPAC name is [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
• PubChem CID: 144983552
• Molecular Formula: C24H35IO2
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.17
• IUPAC Name: [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
• SMILES: C=CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CCC(C(C)I)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C24H35IO2/c1-5-22(26)27-17-10-12-23(3)16(14-17)6-7-18-20-9-8-19(15(2)25)24(20,4)13-11-21(18)23/h5-6,15,17-21H,1,7-14H2,2-4H3/t15?,17?,18?,19?,20?,21?,23-,24+/m0/s1
• InChIKey: PXZNZSLOXYIJRM-RVEHSQRDSA-N
• XLogP: 6.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate?

The IUPAC name of [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate (CID 144983552) is [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate.

What is the SMILES notation for [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate?

The canonical SMILES for [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate is C=CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CCC(C(C)I)[C@@]4(C)CCC32)C1.

What is the InChIKey of [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate?

The InChIKey is PXZNZSLOXYIJRM-RVEHSQRDSA-N. The full InChI is InChI=1S/C24H35IO2/c1-5-22(26)27-17-10-12-23(3)16(14-17)6-7-18-20-9-8-19(15(2)25)24(20,4)13-11-21(18)23/h5-6,15,17-21H,1,7-14H2,2-4H3/t15?,17?,18?,19?,20?,21?,23-,24+/m0/s1.

What are the key properties of [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate?

[(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate has a molecular weight of 482.45 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S)-17-(1-iodoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate is sourced from PubChem (CID 144983552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).