ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate

C51H59F9O4 — CID 18444302

IUPACethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
SMILESCCOC(=O)C(CCCCCC/C=C/CC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C51H59F9O4/c1-3-62-46(61)37(29-30-48(52,53)49(54,55)50(56,57)51(58,59)60)21-15-7-5-4-6-8-16-22-39-32-47(2)43(27-28-44(47)64-34-36-19-13-10-14-20-36)42-25-23-38-31-40(24-26-41(38)45(39)42)63-33-35-17-11-9-12-18-35/h8-14,16-20,24,26,31,37,42-44H,3-7,15,21-23,25,27-30,32-34H2,1-2H3/b16-8+/t37?,42?,43?,44-,47-/m0/s1
InChIKeyROORRYAKWSUMRD-BOVWCUSKSA-N
MW907.01 g/mol
LogP14.70
Rot. Bonds22

About ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate

ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate (PubChem CID 18444302) has the molecular formula C51H59F9O4 and a molecular weight of 907.01 g/mol. Its IUPAC name is ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate.

Molecular Properties

Compound Nameethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
PubChem CID18444302
Molecular FormulaC51H59F9O4
Molecular Weight907.01 g/mol
Exact Mass906.43
IUPAC Nameethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
SMILESCCOC(=O)C(CCCCCC/C=C/CC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C51H59F9O4/c1-3-62-46(61)37(29-30-48(52,53)49(54,55)50(56,57)51(58,59)60)21-15-7-5-4-6-8-16-22-39-32-47(2)43(27-28-44(47)64-34-36-19-13-10-14-20-36)42-25-23-38-31-40(24-26-41(38)45(39)42)63-33-35-17-11-9-12-18-35/h8-14,16-20,24,26,31,37,42-44H,3-7,15,21-23,25,27-30,32-34H2,1-2H3/b16-8+/t37?,42?,43?,44-,47-/m0/s1
InChIKeyROORRYAKWSUMRD-BOVWCUSKSA-N
XLogP14.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate with MolForge

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Related Compounds

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
(13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 89372351
methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol
CID 157243003
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 25209538
(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11650695
ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
CID 86588527
(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 10089941
(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90856822
ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
CID 23525929
(8S,9R,11R,13S,14S,17S)-13-methyl-11-phenyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11692241
(8R,9S,13S,14S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 137465529
(2Z)-2-ethoxy-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetic acid
CID 68909509

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate?
The IUPAC name of ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate (CID 18444302) is ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate.
What is the SMILES notation for ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate?
The canonical SMILES for ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate is CCOC(=O)C(CCCCCC/C=C/CC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate?
The InChIKey is ROORRYAKWSUMRD-BOVWCUSKSA-N. The full InChI is InChI=1S/C51H59F9O4/c1-3-62-46(61)37(29-30-48(52,53)49(54,55)50(56,57)51(58,59)60)21-15-7-5-4-6-8-16-22-39-32-47(2)43(27-28-44(47)64-34-36-19-13-10-14-20-36)42-25-23-38-31-40(24-26-41(38)45(39)42)63-33-35-17-11-9-12-18-35/h8-14,16-20,24,26,31,37,42-44H,3-7,15,21-23,25,27-30,32-34H2,1-2H3/b16-8+/t37?,42?,43?,44-,47-/m0/s1.
What are the key properties of ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate?
ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate has a molecular weight of 907.01 g/mol, XLogP of 14.70, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate is sourced from PubChem (CID 18444302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).