4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate

C62H95FO10 — CID 164820833

IUPAC4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C/C=C\CCCCCCCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)CCCCCC
InChIInChI=1S/C62H95FO10/c1-6-8-10-12-13-14-15-16-17-18-19-22-25-28-32-36-58(69)73-51(34-30-11-9-7-2)35-31-27-24-21-20-23-26-29-33-43-71-56(67)39-40-57(68)72-47-55(66)62(70)48(3)44-53-52-38-37-49-45-50(64)41-42-59(49,4)61(52,63)54(65)46-60(53,62)5/h8,10,13-14,16-17,27,31,41-42,45,48,51-54,65,70H,6-7,9,11-12,15,18-26,28-30,32-40,43-44,46-47H2,1-5H3/b10-8-,14-13-,17-16-,31-27-/t48-,51-,52+,53+,54+,59+,60+,61+,62+/m1/s1
InChIKeyWQFKZXCVJSJFJY-YWJAGUTCSA-N
MW1019.43 g/mol
LogP13.92
Rot. Bonds36

About 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate

4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate (PubChem CID 164820833) has the molecular formula C62H95FO10 and a molecular weight of 1019.43 g/mol. Its IUPAC name is 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate.

Molecular Properties

Compound Name4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate
PubChem CID164820833
Molecular FormulaC62H95FO10
Molecular Weight1019.43 g/mol
Exact Mass1018.69
IUPAC Name4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C/C=C\CCCCCCCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)CCCCCC
InChIInChI=1S/C62H95FO10/c1-6-8-10-12-13-14-15-16-17-18-19-22-25-28-32-36-58(69)73-51(34-30-11-9-7-2)35-31-27-24-21-20-23-26-29-33-43-71-56(67)39-40-57(68)72-47-55(66)62(70)48(3)44-53-52-38-37-49-45-50(64)41-42-59(49,4)61(52,63)54(65)46-60(53,62)5/h8,10,13-14,16-17,27,31,41-42,45,48,51-54,65,70H,6-7,9,11-12,15,18-26,28-30,32-40,43-44,46-47H2,1-5H3/b10-8-,14-13-,17-16-,31-27-/t48-,51-,52+,53+,54+,59+,60+,61+,62+/m1/s1
InChIKeyWQFKZXCVJSJFJY-YWJAGUTCSA-N
XLogP13.92
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.43
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate with MolForge

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Related Compounds

1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 138646284
4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-hexadecyl butanedioate
CID 138620636
sodium [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 56591870
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 10049987
1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 91319581
2-[2-[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2-oxoethoxy]acetic acid
CID 123998836
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-2-yl]acetate
CID 68806440
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] but-2-enoate
CID 165340224
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate?
The IUPAC name of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate (CID 164820833) is 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate.
What is the SMILES notation for 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate?
The canonical SMILES for 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C/C=C\CCCCCCCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)CCCCCC.
What is the InChIKey of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate?
The InChIKey is WQFKZXCVJSJFJY-YWJAGUTCSA-N. The full InChI is InChI=1S/C62H95FO10/c1-6-8-10-12-13-14-15-16-17-18-19-22-25-28-32-36-58(69)73-51(34-30-11-9-7-2)35-31-27-24-21-20-23-26-29-33-43-71-56(67)39-40-57(68)72-47-55(66)62(70)48(3)44-53-52-38-37-49-45-50(64)41-42-59(49,4)61(52,63)54(65)46-60(53,62)5/h8,10,13-14,16-17,27,31,41-42,45,48,51-54,65,70H,6-7,9,11-12,15,18-26,28-30,32-40,43-44,46-47H2,1-5H3/b10-8-,14-13-,17-16-,31-27-/t48-,51-,52+,53+,54+,59+,60+,61+,62+/m1/s1.
What are the key properties of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate?
4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate has a molecular weight of 1019.43 g/mol, XLogP of 13.92, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z,12R)-12-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enyl] butanedioate is sourced from PubChem (CID 164820833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).