methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate

C25H36O3 — CID 123428611

About methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate

methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate (PubChem CID 123428611) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate
• PubChem CID: 123428611
• Molecular Formula: C25H36O3
• Molecular Weight: 384.56 g/mol
• Exact Mass: 384.27
• IUPAC Name: methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate
• SMILES: COC(=O)C=CCC1=CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H36O3/c1-23(27)14-15-25(3)18(16-23)8-10-19-20-11-9-17(6-5-7-22(26)28-4)24(20,2)13-12-21(19)25/h5,7-9,19-21,27H,6,10-16H2,1-4H3/t19-,20-,21-,23-,24+,25-/m0/s1
• InChIKey: VZNOKIXJMUGNIO-ASQOANPZSA-N
• XLogP: 5.36
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate?

The IUPAC name of methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate (CID 123428611) is methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate.

What is the SMILES notation for methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate?

The canonical SMILES for methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate is COC(=O)C=CCC1=CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate?

The InChIKey is VZNOKIXJMUGNIO-ASQOANPZSA-N. The full InChI is InChI=1S/C25H36O3/c1-23(27)14-15-25(3)18(16-23)8-10-19-20-11-9-17(6-5-7-22(26)28-4)24(20,2)13-12-21(19)25/h5,7-9,19-21,27H,6,10-16H2,1-4H3/t19-,20-,21-,23-,24+,25-/m0/s1.

What are the key properties of methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate?

methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate has a molecular weight of 384.56 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate is sourced from PubChem (CID 123428611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).