ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate

C24H32O4 — CID 102298502

About ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate

ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate (PubChem CID 102298502) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
• PubChem CID: 102298502
• Molecular Formula: C24H32O4
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.23
• IUPAC Name: ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O
• InChI: InChI=1S/C24H32O4/c1-3-28-22(26)6-4-5-16-14-21-20-9-7-15-13-17(25)8-10-18(15)19(20)11-12-24(21,2)23(16)27/h4,6,8,10,13,16,19-21,23,25,27H,3,5,7,9,11-12,14H2,1-2H3/b6-4+/t16-,19-,20-,21+,23+,24+/m1/s1
• InChIKey: NPYJPIGRJDBJMV-GACYFWHLSA-N
• XLogP: 4.34
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate?

The IUPAC name of ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate (CID 102298502) is ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate.

What is the SMILES notation for ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate?

The canonical SMILES for ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate is CCOC(=O)/C=C/C[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O.

What is the InChIKey of ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate?

The InChIKey is NPYJPIGRJDBJMV-GACYFWHLSA-N. The full InChI is InChI=1S/C24H32O4/c1-3-28-22(26)6-4-5-16-14-21-20-9-7-15-13-17(25)8-10-18(15)19(20)11-12-24(21,2)23(16)27/h4,6,8,10,13,16,19-21,23,25,27H,3,5,7,9,11-12,14H2,1-2H3/b6-4+/t16-,19-,20-,21+,23+,24+/m1/s1.

What are the key properties of ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate?

ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate is sourced from PubChem (CID 102298502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).