1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate

C102H164FN11O29 — CID 90387394

About 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate

1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate (PubChem CID 90387394) has the molecular formula C102H164FN11O29 and a molecular weight of 2027.48 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate
• PubChem CID: 90387394
• Molecular Formula: C102H164FN11O29
• Molecular Weight: 2027.48 g/mol
• Exact Mass: 2026.17
• IUPAC Name: 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate
• SMILES: C/C=C/C[C@@H](C)C(OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
• InChI: InChI=1S/C102H164FN11O29/c1-28-30-31-64(15)87(143-98(133)142-57-141-83(122)37-35-81(120)139-47-45-137-43-41-135-40-42-136-44-46-138-80(119)34-36-82(121)140-56-78(117)102(134)65(16)52-71-70-33-32-68-53-69(115)38-39-99(68,19)101(70,103)77(116)54-100(71,102)20)86-91(126)106-72(29-2)93(128)108(21)55-79(118)109(22)73(48-58(3)4)90(125)107-84(62(11)12)96(131)110(23)74(49-59(5)6)89(124)104-66(17)88(123)105-67(18)92(127)111(24)75(50-60(7)8)94(129)112(25)76(51-61(9)10)95(130)113(26)85(63(13)14)97(132)114(86)27/h28,30,38-39,53,58-67,70-77,84-87,116,134H,29,31-37,40-52,54-57H2,1-27H3,(H,104,124)(H,105,123)(H,106,126)(H,107,125)/b30-28+/t64-,65+,66?,67?,70?,71?,72?,73+,74?,75?,76?,77+,84?,85?,86?,87?,99+,100+,101+,102+/m1/s1
• InChIKey: DIJWVOWXGVZMBO-UABTZOBUSA-N
• XLogP: 6.09
• TPSA: 501.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2027.48
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate?

The IUPAC name of 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate (CID 90387394) is 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate?

The canonical SMILES for 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate is C/C=C/C[C@@H](C)C(OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.

What is the InChIKey of 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate?

The InChIKey is DIJWVOWXGVZMBO-UABTZOBUSA-N. The full InChI is InChI=1S/C102H164FN11O29/c1-28-30-31-64(15)87(143-98(133)142-57-141-83(122)37-35-81(120)139-47-45-137-43-41-135-40-42-136-44-46-138-80(119)34-36-82(121)140-56-78(117)102(134)65(16)52-71-70-33-32-68-53-69(115)38-39-99(68,19)101(70,103)77(116)54-100(71,102)20)86-91(126)106-72(29-2)93(128)108(21)55-79(118)109(22)73(48-58(3)4)90(125)107-84(62(11)12)96(131)110(23)74(49-59(5)6)89(124)104-66(17)88(123)105-67(18)92(127)111(24)75(50-60(7)8)94(129)112(25)76(51-61(9)10)95(130)113(26)85(63(13)14)97(132)114(86)27/h28,30,38-39,53,58-67,70-77,84-87,116,134H,29,31-37,40-52,54-57H2,1-27H3,(H,104,124)(H,105,123)(H,106,126)(H,107,125)/b30-28+/t64-,65+,66?,67?,70?,71?,72?,73+,74?,75?,76?,77+,84?,85?,86?,87?,99+,100+,101+,102+/m1/s1.

What are the key properties of 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate?

1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate has a molecular weight of 2027.48 g/mol, XLogP of 6.09, 39 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate is sourced from PubChem (CID 90387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).