bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate

C50H76N4O10 — CID 87571650

IUPACbis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate
SMILESCC1(C)/C(=N/OCCN)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(O)C12OC(=O)/C=C/C(=O)OC12C(O)C[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(C)CC/C(=N\OCCN)C2(C)C
InChIInChI=1S/C50H76N4O10/c1-43(2)35(53-61-25-23-51)17-21-47(7)33-15-19-45(5)31(9-11-37(45)55)29(33)27-39(57)49(43,47)63-41(59)13-14-42(60)64-50-40(58)28-30-32-10-12-38(56)46(32,6)20-16-34(30)48(50,8)22-18-36(44(50,3)4)54-62-26-24-52/h13-14,29-34,39-40,57-58H,9-12,15-28,51-52H2,1-8H3/b14-13+,53-35+,54-36+/t29-,30-,31-,32-,33+,34+,39?,40?,45-,46-,47+,48+,49?,50?/m0/s1
InChIKeyWEEMJBKXHLHHEF-VNFMCPSDSA-N
MW893.18 g/mol
LogP5.97
Rot. Bonds10

About bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate

bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate (PubChem CID 87571650) has the molecular formula C50H76N4O10 and a molecular weight of 893.18 g/mol. Its IUPAC name is bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate
PubChem CID87571650
Molecular FormulaC50H76N4O10
Molecular Weight893.18 g/mol
Exact Mass892.56
IUPAC Namebis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate
SMILESCC1(C)/C(=N/OCCN)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(O)C12OC(=O)/C=C/C(=O)OC12C(O)C[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(C)CC/C(=N\OCCN)C2(C)C
InChIInChI=1S/C50H76N4O10/c1-43(2)35(53-61-25-23-51)17-21-47(7)33-15-19-45(5)31(9-11-37(45)55)29(33)27-39(57)49(43,47)63-41(59)13-14-42(60)64-50-40(58)28-30-32-10-12-38(56)46(32,6)20-16-34(30)48(50,8)22-18-36(44(50,3)4)54-62-26-24-52/h13-14,29-34,39-40,57-58H,9-12,15-28,51-52H2,1-8H3/b14-13+,53-35+,54-36+/t29-,30-,31-,32-,33+,34+,39?,40?,45-,46-,47+,48+,49?,50?/m0/s1
InChIKeyWEEMJBKXHLHHEF-VNFMCPSDSA-N
XLogP5.97
TPSA222.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.18
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate with MolForge

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Related Compounds

(5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;but-2-enedioic acid
CID 160555405
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
CID 87553249
methyl (6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 87709606
methyl (8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 173142135
N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 46906275
[(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid
CID 87709951
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365
methyl (2E)-2-[(3E,5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate;hydrochloride
CID 46906586
bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate
CID 87553570
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631
(5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 71717200

Frequently Asked Questions

What is the IUPAC name of bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate (CID 87571650) is bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate is CC1(C)/C(=N/OCCN)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(O)C12OC(=O)/C=C/C(=O)OC12C(O)C[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(C)CC/C(=N\OCCN)C2(C)C.
What is the InChIKey of bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate?
The InChIKey is WEEMJBKXHLHHEF-VNFMCPSDSA-N. The full InChI is InChI=1S/C50H76N4O10/c1-43(2)35(53-61-25-23-51)17-21-47(7)33-15-19-45(5)31(9-11-37(45)55)29(33)27-39(57)49(43,47)63-41(59)13-14-42(60)64-50-40(58)28-30-32-10-12-38(56)46(32,6)20-16-34(30)48(50,8)22-18-36(44(50,3)4)54-62-26-24-52/h13-14,29-34,39-40,57-58H,9-12,15-28,51-52H2,1-8H3/b14-13+,53-35+,54-36+/t29-,30-,31-,32-,33+,34+,39?,40?,45-,46-,47+,48+,49?,50?/m0/s1.
What are the key properties of bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate?
bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate has a molecular weight of 893.18 g/mol, XLogP of 5.97, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate is sourced from PubChem (CID 87571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).