[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C₉₈H₁₅₆N₈O₂₃ — CID 157069511

About [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate

[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 157069511) has the molecular formula C₉₈H₁₅₆N₈O₂₃ and a molecular weight of 1814.36 g/mol. Its IUPAC name is [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate
• PubChem CID: 157069511
• Molecular Formula: C₉₈H₁₅₆N₈O₂₃
• Molecular Weight: 1814.36 g/mol
• Exact Mass: 1813.13
• IUPAC Name: [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(=O)OCOC(=O)CCC(=O)NC(C(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C)C(C)C)[C@@H]1C(=O)C[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)C[C@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C98H156N8O23/c1-29-31-32-61(17)87(129-95(124)128-53-127-82(116)36-35-80(114)99-84(59(13)14)94(123)126-52-79(113)98(125)40-38-69-67-34-33-65-48-66(107)37-39-96(65,20)83(67)78(112)50-97(69,98)21)86-77(111)47-64(30-2)89(118)100(22)51-81(115)101(23)70(41-54(3)4)76(110)49-68(58(11)12)90(119)102(24)71(42-55(5)6)75(109)45-62(18)74(108)46-63(19)88(117)103(25)72(43-56(7)8)91(120)104(26)73(44-57(9)10)92(121)105(27)85(60(15)16)93(122)106(86)28/h29,31,37,39,48,54-64,67-73,78,83-87,112,125H,30,32-36,38,40-47,49-53H2,1-28H3,(H,99,114)/b31-29+/t61-,62+,63-,64+,67?,68-,69?,70+,71-,72-,73-,78?,83?,84?,85-,86+,87-,96+,97+,98+/m1/s1
• InChIKey: ACGKOSCJSAFAGC-NVDURHBDSA-N
• XLogP: 10.34
• TPSA: 402.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.36
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The IUPAC name of [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 157069511) is [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate is C/C=C/C[C@@H](C)[C@@H](OC(=O)OCOC(=O)CCC(=O)NC(C(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C)C(C)C)[C@@H]1C(=O)C[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)C[C@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C.

What is the InChIKey of [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The InChIKey is ACGKOSCJSAFAGC-NVDURHBDSA-N. The full InChI is InChI=1S/C98H156N8O23/c1-29-31-32-61(17)87(129-95(124)128-53-127-82(116)36-35-80(114)99-84(59(13)14)94(123)126-52-79(113)98(125)40-38-69-67-34-33-65-48-66(107)37-39-96(65,20)83(67)78(112)50-97(69,98)21)86-77(111)47-64(30-2)89(118)100(22)51-81(115)101(23)70(41-54(3)4)76(110)49-68(58(11)12)90(119)102(24)71(42-55(5)6)75(109)45-62(18)74(108)46-63(19)88(117)103(25)72(43-56(7)8)91(120)104(26)73(44-57(9)10)92(121)105(27)85(60(15)16)93(122)106(86)28/h29,31,37,39,48,54-64,67-73,78,83-87,112,125H,30,32-36,38,40-47,49-53H2,1-28H3,(H,99,114)/b31-29+/t61-,62+,63-,64+,67?,68-,69?,70+,71-,72-,73-,78?,83?,84?,85-,86+,87-,96+,97+,98+/m1/s1.

What are the key properties of [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 1814.36 g/mol, XLogP of 10.34, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[[(E,1R,2R)-1-[(2R,5R,8R,11R,14S,20S,23R,26R,29S,32R)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,16,19,25-heptazacyclotritriacont-11-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 157069511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157069511 — identifiers, structure, computed properties (public domain)

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