(2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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

C218H392O16 — CID 158945173

IUPAC(2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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
SMILESCCCCC/C=C\CCCOCC1CC1.CCCCC/C=C\CCCOCC1CC1.CCCCC/C=C\CCCOC[C@@H](C)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@@H](O)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@H](C)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@H](O)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/2C48H86O3.2C47H84O4.2C14H26O/c2*1-8-9-10-11-12-13-15-18-32-49-36-39(4)37-50-33-19-16-14-17-20-34-51-42-28-30-47(6)41(35-42)24-25-43-45-27-26-44(40(5)23-21-22-38(2)3)48(45,7)31-29-46(43)47;2*1-7-8-9-10-11-12-14-17-31-49-35-40(48)36-50-32-18-15-13-16-19-33-51-41-27-29-46(5)39(34-41)23-24-42-44-26-25-43(38(4)22-20-21-37(2)3)47(44,6)30-28-45(42)46;2*1-2-3-4-5-6-7-8-9-12-15-13-14-10-11-14/h2*12-13,24,38-40,42-46H,8-11,14-23,25-37H2,1-7H3;2*11-12,23,37-38,40-45,48H,7-10,13-22,24-36H2,1-6H3;2*6-7,14H,2-5,8-13H2,1H3/b2*13-12-;2*12-11-;2*7-6-/t39-,40+,42-,43-,44+,45?,46?,47-,48+;39-,40-,42+,43+,44-,45?,46?,47+,48-;38-,40+,41+,42+,43-,44?,45?,46+,47-;38-,40-,41+,42+,43-,44?,45?,46+,47-;;/m0111../s1
InChIKeyJKSQXUOMMURZBK-WWSPGVSRSA-N
MW3269.52 g/mol
LogP61.91
Rot. Bonds124

About (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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

(2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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 (PubChem CID 158945173) has the molecular formula C218H392O16 and a molecular weight of 3269.52 g/mol. Its IUPAC name is (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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.

Molecular Properties

Compound Name(2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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
PubChem CID158945173
Molecular FormulaC218H392O16
Molecular Weight3269.52 g/mol
Exact Mass3266.99
IUPAC Name(2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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
SMILESCCCCC/C=C\CCCOCC1CC1.CCCCC/C=C\CCCOCC1CC1.CCCCC/C=C\CCCOC[C@@H](C)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@@H](O)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@H](C)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@H](O)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/2C48H86O3.2C47H84O4.2C14H26O/c2*1-8-9-10-11-12-13-15-18-32-49-36-39(4)37-50-33-19-16-14-17-20-34-51-42-28-30-47(6)41(35-42)24-25-43-45-27-26-44(40(5)23-21-22-38(2)3)48(45,7)31-29-46(43)47;2*1-7-8-9-10-11-12-14-17-31-49-35-40(48)36-50-32-18-15-13-16-19-33-51-41-27-29-46(5)39(34-41)23-24-42-44-26-25-43(38(4)22-20-21-37(2)3)47(44,6)30-28-45(42)46;2*1-2-3-4-5-6-7-8-9-12-15-13-14-10-11-14/h2*12-13,24,38-40,42-46H,8-11,14-23,25-37H2,1-7H3;2*11-12,23,37-38,40-45,48H,7-10,13-22,24-36H2,1-6H3;2*6-7,14H,2-5,8-13H2,1H3/b2*13-12-;2*12-11-;2*7-6-/t39-,40+,42-,43-,44+,45?,46?,47-,48+;39-,40-,42+,43+,44-,45?,46?,47+,48-;38-,40+,41+,42+,43-,44?,45?,46+,47-;38-,40-,41+,42+,43-,44?,45?,46+,47-;;/m0111../s1
InChIKeyJKSQXUOMMURZBK-WWSPGVSRSA-N
XLogP61.91
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds124
Heavy Atoms234
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003269.52
LogP ≤ 561.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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?
The IUPAC name of (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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 158945173) is (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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.
What is the SMILES notation for (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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?
The canonical SMILES for (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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 is CCCCC/C=C\CCCOCC1CC1.CCCCC/C=C\CCCOCC1CC1.CCCCC/C=C\CCCOC[C@@H](C)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@@H](O)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@H](C)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\CCCOC[C@H](O)COCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.
What is the InChIKey of (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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?
The InChIKey is JKSQXUOMMURZBK-WWSPGVSRSA-N. The full InChI is InChI=1S/2C48H86O3.2C47H84O4.2C14H26O/c2*1-8-9-10-11-12-13-15-18-32-49-36-39(4)37-50-33-19-16-14-17-20-34-51-42-28-30-47(6)41(35-42)24-25-43-45-27-26-44(40(5)23-21-22-38(2)3)48(45,7)31-29-46(43)47;2*1-7-8-9-10-11-12-14-17-31-49-35-40(48)36-50-32-18-15-13-16-19-33-51-41-27-29-46(5)39(34-41)23-24-42-44-26-25-43(38(4)22-20-21-37(2)3)47(44,6)30-28-45(42)46;2*1-2-3-4-5-6-7-8-9-12-15-13-14-10-11-14/h2*12-13,24,38-40,42-46H,8-11,14-23,25-37H2,1-7H3;2*11-12,23,37-38,40-45,48H,7-10,13-22,24-36H2,1-6H3;2*6-7,14H,2-5,8-13H2,1H3/b2*13-12-;2*12-11-;2*7-6-/t39-,40+,42-,43-,44+,45?,46?,47-,48+;39-,40-,42+,43+,44-,45?,46?,47+,48-;38-,40+,41+,42+,43-,44?,45?,46+,47-;38-,40-,41+,42+,43-,44?,45?,46+,47-;;/m0111../s1.
What are the key properties of (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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?
(2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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 has a molecular weight of 3269.52 g/mol, XLogP of 61.91, 124 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;(2S)-1-[(Z)-dec-4-enoxy]-3-[7-[[(3S,8S,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]oxy]heptoxy]propan-2-ol;bis([(Z)-dec-4-enoxy]methylcyclopropane);(3S,8S,10R,13R,17R)-3-[7-[(2R)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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;(3S,8S,10R,13R,17R)-3-[7-[(2S)-3-[(Z)-dec-4-enoxy]-2-methylpropoxy]heptoxy]-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 is sourced from PubChem (CID 158945173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).