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

C54H80N4O6 — CID 173110661

IUPACbis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate
SMILESCC1(C)C2=CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(=O)/C=C/C(=O)OC5CC[C@H]6[C@@H]7CC=C8C(C)(C)C(=NO[C@@H]9CCNC9)CC[C@]8(C)[C@@H]7CC[C@]56C)CC[C@@H]34)[C@@]2(C)CCC1=NO[C@@H]1CCNC1
InChIInChI=1S/C54H80N4O6/c1-49(2)41-13-9-35-37-11-15-45(53(37,7)25-19-39(35)51(41,5)27-21-43(49)57-63-33-23-29-55-31-33)61-47(59)17-18-48(60)62-46-16-12-38-36-10-14-42-50(3,4)44(58-64-34-24-30-56-32-34)22-28-52(42,6)40(36)20-26-54(38,46)8/h13-14,17-18,33-40,45-46,55-56H,9-12,15-16,19-32H2,1-8H3/b18-17+,57-43?,58-44?/t33-,34-,35+,36+,37+,38+,39-,40-,45?,46?,51-,52-,53+,54+/m1/s1
InChIKeyIPJVNRVWHVJXCH-OFVVKZMQSA-N
MW881.26 g/mol
LogP10.03
Rot. Bonds8

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

bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate (PubChem CID 173110661) has the molecular formula C54H80N4O6 and a molecular weight of 881.26 g/mol. Its IUPAC name is bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate
PubChem CID173110661
Molecular FormulaC54H80N4O6
Molecular Weight881.26 g/mol
Exact Mass880.61
IUPAC Namebis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate
SMILESCC1(C)C2=CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(=O)/C=C/C(=O)OC5CC[C@H]6[C@@H]7CC=C8C(C)(C)C(=NO[C@@H]9CCNC9)CC[C@]8(C)[C@@H]7CC[C@]56C)CC[C@@H]34)[C@@]2(C)CCC1=NO[C@@H]1CCNC1
InChIInChI=1S/C54H80N4O6/c1-49(2)41-13-9-35-37-11-15-45(53(37,7)25-19-39(35)51(41,5)27-21-43(49)57-63-33-23-29-55-31-33)61-47(59)17-18-48(60)62-46-16-12-38-36-10-14-42-50(3,4)44(58-64-34-24-30-56-32-34)22-28-52(42,6)40(36)20-26-54(38,46)8/h13-14,17-18,33-40,45-46,55-56H,9-12,15-16,19-32H2,1-8H3/b18-17+,57-43?,58-44?/t33-,34-,35+,36+,37+,38+,39-,40-,45?,46?,51-,52-,53+,54+/m1/s1
InChIKeyIPJVNRVWHVJXCH-OFVVKZMQSA-N
XLogP10.03
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.26
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 124915159
[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
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[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(8'R,9'S,10'R,13'S,14'S,17'R)-4',4',10',13'-tetramethylspiro[1,3-dioxolane-2,3'-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 99576637
[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22296413
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
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[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123786273
[(3S,10R,13S,17R)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91749023
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CID 70604765

Frequently Asked Questions

What is the IUPAC name of bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate (CID 173110661) is bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate is CC1(C)C2=CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(=O)/C=C/C(=O)OC5CC[C@H]6[C@@H]7CC=C8C(C)(C)C(=NO[C@@H]9CCNC9)CC[C@]8(C)[C@@H]7CC[C@]56C)CC[C@@H]34)[C@@]2(C)CCC1=NO[C@@H]1CCNC1.
What is the InChIKey of bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate?
The InChIKey is IPJVNRVWHVJXCH-OFVVKZMQSA-N. The full InChI is InChI=1S/C54H80N4O6/c1-49(2)41-13-9-35-37-11-15-45(53(37,7)25-19-39(35)51(41,5)27-21-43(49)57-63-33-23-29-55-31-33)61-47(59)17-18-48(60)62-46-16-12-38-36-10-14-42-50(3,4)44(58-64-34-24-30-56-32-34)22-28-52(42,6)40(36)20-26-54(38,46)8/h13-14,17-18,33-40,45-46,55-56H,9-12,15-16,19-32H2,1-8H3/b18-17+,57-43?,58-44?/t33-,34-,35+,36+,37+,38+,39-,40-,45?,46?,51-,52-,53+,54+/m1/s1.
What are the key properties of bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate?
bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate has a molecular weight of 881.26 g/mol, XLogP of 10.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(8R,9R,10R,13S,14S)-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate is sourced from PubChem (CID 173110661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).