N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide

C58H94I2N2O3 — CID 57086430

IUPACN-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)[C@H]1CCC2C3CC=C4C[C@@H](C(CCCCCI)OC(CCCCCI)[C@H]5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@@H](C)NC(C)=O)C5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C58H94I2N2O3/c1-37(61-39(3)63)47-21-23-49-45-19-17-43-35-41(25-29-55(43,5)51(45)27-31-57(47,49)7)53(15-11-9-13-33-59)65-54(16-12-10-14-34-60)42-26-30-56(6)44(36-42)18-20-46-50-24-22-48(38(2)62-40(4)64)58(50,8)32-28-52(46)56/h17-18,37-38,41-42,45-54H,9-16,19-36H2,1-8H3,(H,61,63)(H,62,64)/t37-,38-,41+,42+,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57-,58-/m1/s1
InChIKeyFBYQHFBSAUCXRI-MLQNDDSDSA-N
MW1121.21 g/mol
LogP15.17
Rot. Bonds18

About N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide

N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide (PubChem CID 57086430) has the molecular formula C58H94I2N2O3 and a molecular weight of 1121.21 g/mol. Its IUPAC name is N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide
PubChem CID57086430
Molecular FormulaC58H94I2N2O3
Molecular Weight1121.21 g/mol
Exact Mass1120.54
IUPAC NameN-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)[C@H]1CCC2C3CC=C4C[C@@H](C(CCCCCI)OC(CCCCCI)[C@H]5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@@H](C)NC(C)=O)C5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C58H94I2N2O3/c1-37(61-39(3)63)47-21-23-49-45-19-17-43-35-41(25-29-55(43,5)51(45)27-31-57(47,49)7)53(15-11-9-13-33-59)65-54(16-12-10-14-34-60)42-26-30-56(6)44(36-42)18-20-46-50-24-22-48(38(2)62-40(4)64)58(50,8)32-28-52(46)56/h17-18,37-38,41-42,45-54H,9-16,19-36H2,1-8H3,(H,61,63)(H,62,64)/t37-,38-,41+,42+,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57-,58-/m1/s1
InChIKeyFBYQHFBSAUCXRI-MLQNDDSDSA-N
XLogP15.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.21
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide with MolForge

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Related Compounds

(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 57106859
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-iodoacetate
CID 99574355
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 67855671
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600728
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21140659
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13019955
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 14538146

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide (CID 57086430) is N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide is CC(=O)N[C@H](C)[C@H]1CCC2C3CC=C4C[C@@H](C(CCCCCI)OC(CCCCCI)[C@H]5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@@H](C)NC(C)=O)C5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide?
The InChIKey is FBYQHFBSAUCXRI-MLQNDDSDSA-N. The full InChI is InChI=1S/C58H94I2N2O3/c1-37(61-39(3)63)47-21-23-49-45-19-17-43-35-41(25-29-55(43,5)51(45)27-31-57(47,49)7)53(15-11-9-13-33-59)65-54(16-12-10-14-34-60)42-26-30-56(6)44(36-42)18-20-46-50-24-22-48(38(2)62-40(4)64)58(50,8)32-28-52(46)56/h17-18,37-38,41-42,45-54H,9-16,19-36H2,1-8H3,(H,61,63)(H,62,64)/t37-,38-,41+,42+,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57-,58-/m1/s1.
What are the key properties of N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide?
N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide has a molecular weight of 1121.21 g/mol, XLogP of 15.17, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide is sourced from PubChem (CID 57086430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).