[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-[2-[(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]-2-oxoethoxy]acetate

C87H141N11O20 — CID 140732245

IUPAC[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-[2-[(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]-2-oxoethoxy]acetate
SMILESC/C=C/C[C@@H](C)C(OC(=O)COCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(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
InChIInChI=1S/C87H141N11O20/c1-27-29-30-53(15)74(118-69(104)46-116-45-68(103)117-44-66(101)87(115)36-34-59-58-32-31-56-41-57(99)33-35-85(56,18)70(58)65(100)42-86(59,87)19)73-78(108)90-60(28-2)80(110)92(20)43-67(102)93(21)61(37-47(3)4)77(107)91-71(51(11)12)83(113)94(22)62(38-48(5)6)76(106)88-54(16)75(105)89-55(17)79(109)95(23)63(39-49(7)8)81(111)96(24)64(40-50(9)10)82(112)97(25)72(52(13)14)84(114)98(73)26/h27,29,33,35,41,47-55,58-65,70-74,100,115H,28,30-32,34,36-40,42-46H2,1-26H3,(H,88,106)(H,89,105)(H,90,108)(H,91,107)/b29-27+/t53-,54?,55?,58?,59?,60?,61+,62?,63?,64?,65?,70?,71?,72?,73?,74?,85+,86+,87+/m1/s1
InChIKeyKSDNCSHPAIRCNX-PXMWQRITSA-N
MW1661.14 g/mol
LogP4.96
Rot. Bonds23

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-[2-[(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]-2-oxoethoxy]acetate

[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-[2-[(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]-2-oxoethoxy]acetate (PubChem CID 140732245) has the molecular formula C87H141N11O20 and a molecular weight of 1661.14 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-[2-[(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]-2-oxoethoxy]acetate.

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-[2-[(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]-2-oxoethoxy]acetate
PubChem CID140732245
Molecular FormulaC87H141N11O20
Molecular Weight1661.14 g/mol
Exact Mass1660.04
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-[2-[(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]-2-oxoethoxy]acetate
SMILESC/C=C/C[C@@H](C)C(OC(=O)COCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(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
InChIInChI=1S/C87H141N11O20/c1-27-29-30-53(15)74(118-69(104)46-116-45-68(103)117-44-66(101)87(115)36-34-59-58-32-31-56-41-57(99)33-35-85(56,18)70(58)65(100)42-86(59,87)19)73-78(108)90-60(28-2)80(110)92(20)43-67(102)93(21)61(37-47(3)4)77(107)91-71(51(11)12)83(113)94(22)62(38-48(5)6)76(106)88-54(16)75(105)89-55(17)79(109)95(23)63(39-49(7)8)81(111)96(24)64(40-50(9)10)82(112)97(25)72(52(13)14)84(114)98(73)26/h27,29,33,35,41,47-55,58-65,70-74,100,115H,28,30-32,34,36-40,42-46H2,1-26H3,(H,88,106)(H,89,105)(H,90,108)(H,91,107)/b29-27+/t53-,54?,55?,58?,59?,60?,61+,62?,63?,64?,65?,70?,71?,72?,73?,74?,85+,86+,87+/m1/s1
InChIKeyKSDNCSHPAIRCNX-PXMWQRITSA-N
XLogP4.96
TPSA395.00 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.14
LogP ≤ 54.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [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-[2-[(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]-2-oxoethoxy]acetate with MolForge

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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-[2-[(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]-2-oxoethoxy]acetate?
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-[2-[(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]-2-oxoethoxy]acetate (CID 140732245) 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-[2-[(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]-2-oxoethoxy]acetate.
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-[2-[(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]-2-oxoethoxy]acetate?
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-[2-[(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]-2-oxoethoxy]acetate is C/C=C/C[C@@H](C)C(OC(=O)COCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(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 [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-[2-[(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]-2-oxoethoxy]acetate?
The InChIKey is KSDNCSHPAIRCNX-PXMWQRITSA-N. The full InChI is InChI=1S/C87H141N11O20/c1-27-29-30-53(15)74(118-69(104)46-116-45-68(103)117-44-66(101)87(115)36-34-59-58-32-31-56-41-57(99)33-35-85(56,18)70(58)65(100)42-86(59,87)19)73-78(108)90-60(28-2)80(110)92(20)43-67(102)93(21)61(37-47(3)4)77(107)91-71(51(11)12)83(113)94(22)62(38-48(5)6)76(106)88-54(16)75(105)89-55(17)79(109)95(23)63(39-49(7)8)81(111)96(24)64(40-50(9)10)82(112)97(25)72(52(13)14)84(114)98(73)26/h27,29,33,35,41,47-55,58-65,70-74,100,115H,28,30-32,34,36-40,42-46H2,1-26H3,(H,88,106)(H,89,105)(H,90,108)(H,91,107)/b29-27+/t53-,54?,55?,58?,59?,60?,61+,62?,63?,64?,65?,70?,71?,72?,73?,74?,85+,86+,87+/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-[2-[(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]-2-oxoethoxy]acetate?
[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-[2-[(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]-2-oxoethoxy]acetate has a molecular weight of 1661.14 g/mol, XLogP of 4.96, 23 rotatable bonds, 6 hydrogen bond donors, and 20 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-[2-[(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]-2-oxoethoxy]acetate is sourced from PubChem (CID 140732245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).