[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate

C57H66N4O5 — CID 123801913

IUPAC[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate
SMILESCC(=O)O[C@]1(CC(=O)OC2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(n5cnc6ccccc65)=CC[C@@H]43)C2)CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)CC32)C1
InChIInChI=1S/C57H66N4O5/c1-35(63)66-57(27-26-54(3)38(30-57)15-17-41-44(54)22-25-56(5)45(41)28-36(32-62)52(56)61-34-59-47-11-7-9-13-49(47)61)31-51(64)65-39-20-23-53(2)37(29-39)14-16-40-42-18-19-50(55(42,4)24-21-43(40)53)60-33-58-46-10-6-8-12-48(46)60/h6-15,19,32-34,39-45H,16-18,20-31H2,1-5H3/t39?,40-,41?,42-,43-,44?,45?,53-,54-,55-,56-,57+/m0/s1
InChIKeyIMKXVTSCMXRDEX-WAHVKEBASA-N
MW887.18 g/mol
LogP12.09
Rot. Bonds7

About [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate

[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate (PubChem CID 123801913) has the molecular formula C57H66N4O5 and a molecular weight of 887.18 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate
PubChem CID123801913
Molecular FormulaC57H66N4O5
Molecular Weight887.18 g/mol
Exact Mass886.50
IUPAC Name[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate
SMILESCC(=O)O[C@]1(CC(=O)OC2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(n5cnc6ccccc65)=CC[C@@H]43)C2)CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)CC32)C1
InChIInChI=1S/C57H66N4O5/c1-35(63)66-57(27-26-54(3)38(30-57)15-17-41-44(54)22-25-56(5)45(41)28-36(32-62)52(56)61-34-59-47-11-7-9-13-49(47)61)31-51(64)65-39-20-23-53(2)37(29-39)14-16-40-42-18-19-50(55(42,4)24-21-43(40)53)60-33-58-46-10-6-8-12-48(46)60/h6-15,19,32-34,39-45H,16-18,20-31H2,1-5H3/t39?,40-,41?,42-,43-,44?,45?,53-,54-,55-,56-,57+/m0/s1
InChIKeyIMKXVTSCMXRDEX-WAHVKEBASA-N
XLogP12.09
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.18
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde
CID 145984046
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
CID 168284055
6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 71733623
2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid
CID 71735008
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 145983619
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
CID 145985078
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobenzoate
CID 145985486
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate
CID 145986174
(3S,8R,9S,10R,13S,14S)-17-(1H-benzo[d]imidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
CID 11305671
(3S,8R,9S,10R,13S,14S)-17-(1H-Benzo[D]imidazol-1-YL)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[A]phenanthren-3-YL acetate
CID 11464592
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 44224248
4-[[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 44240879

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate?
The IUPAC name of [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate (CID 123801913) is [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate is CC(=O)O[C@]1(CC(=O)OC2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(n5cnc6ccccc65)=CC[C@@H]43)C2)CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)CC32)C1.
What is the InChIKey of [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate?
The InChIKey is IMKXVTSCMXRDEX-WAHVKEBASA-N. The full InChI is InChI=1S/C57H66N4O5/c1-35(63)66-57(27-26-54(3)38(30-57)15-17-41-44(54)22-25-56(5)45(41)28-36(32-62)52(56)61-34-59-47-11-7-9-13-49(47)61)31-51(64)65-39-20-23-53(2)37(29-39)14-16-40-42-18-19-50(55(42,4)24-21-43(40)53)60-33-58-46-10-6-8-12-48(46)60/h6-15,19,32-34,39-45H,16-18,20-31H2,1-5H3/t39?,40-,41?,42-,43-,44?,45?,53-,54-,55-,56-,57+/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate?
[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate has a molecular weight of 887.18 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(3R,10R,13S)-3-acetyloxy-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]acetate is sourced from PubChem (CID 123801913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).