ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate

C48H62O4 — CID 71205171

About ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate

ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate (PubChem CID 71205171) has the molecular formula C48H62O4 and a molecular weight of 703.02 g/mol. Its IUPAC name is ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate.

Molecular Properties

• Compound Name: ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate
• PubChem CID: 71205171
• Molecular Formula: C48H62O4
• Molecular Weight: 703.02 g/mol
• Exact Mass: 702.46
• IUPAC Name: ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate
• SMILES: CCCC(CCCCCCC=CCC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1)C(=O)OCC
• InChI: InChI=1S/C48H62O4/c1-4-19-38(47(49)50-5-2)24-17-9-7-6-8-10-18-25-40-33-48(3)44(30-31-45(48)52-35-37-22-15-12-16-23-37)43-28-26-39-32-41(27-29-42(39)46(40)43)51-34-36-20-13-11-14-21-36/h10-16,18,20-23,27,29,32,38,43-45H,4-9,17,19,24-26,28,30-31,33-35H2,1-3H3/t38?,43?,44?,45-,48-/m0/s1
• InChIKey: GXGVBYPCHWGGIY-QOVXULMSSA-N
• XLogP: 12.25
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate?

The IUPAC name of ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate (CID 71205171) is ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate.

What is the SMILES notation for ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate?

The canonical SMILES for ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate is CCCC(CCCCCCC=CCC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1)C(=O)OCC.

What is the InChIKey of ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate?

The InChIKey is GXGVBYPCHWGGIY-QOVXULMSSA-N. The full InChI is InChI=1S/C48H62O4/c1-4-19-38(47(49)50-5-2)24-17-9-7-6-8-10-18-25-40-33-48(3)44(30-31-45(48)52-35-37-22-15-12-16-23-37)43-28-26-39-32-41(27-29-42(39)46(40)43)51-34-36-20-13-11-14-21-36/h10-16,18,20-23,27,29,32,38,43-45H,4-9,17,19,24-26,28,30-31,33-35H2,1-3H3/t38?,43?,44?,45-,48-/m0/s1.

What are the key properties of ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate?

ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate has a molecular weight of 703.02 g/mol, XLogP of 12.25, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate is sourced from PubChem (CID 71205171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).