[(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate

C58H94O5 — CID 124911525

IUPAC[(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COCC(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CC[C@@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C58H94O5/c1-37(2)13-11-15-39(5)47-21-23-49-45-19-17-41-33-43(25-29-55(41,7)51(45)27-31-57(47,49)9)62-53(59)35-61-36-54(60)63-44-26-30-56(8)42(34-44)18-20-46-50-24-22-48(40(6)16-12-14-38(3)4)58(50,10)32-28-52(46)56/h17-18,37-40,43-52H,11-16,19-36H2,1-10H3/t39-,40-,43+,44+,45-,46+,47+,48+,49-,50+,51-,52-,55+,56-,57-,58+/m1/s1
InChIKeyPIJLSZFZEUZJCJ-OAFGZKHFSA-N
MW871.38 g/mol
LogP14.91
Rot. Bonds16

About [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate

[(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate (PubChem CID 124911525) has the molecular formula C58H94O5 and a molecular weight of 871.38 g/mol. Its IUPAC name is [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name[(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate
PubChem CID124911525
Molecular FormulaC58H94O5
Molecular Weight871.38 g/mol
Exact Mass870.71
IUPAC Name[(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COCC(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CC[C@@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C58H94O5/c1-37(2)13-11-15-39(5)47-21-23-49-45-19-17-41-33-43(25-29-55(41,7)51(45)27-31-57(47,49)9)62-53(59)35-61-36-54(60)63-44-26-30-56(8)42(34-44)18-20-46-50-24-22-48(40(6)16-12-14-38(3)4)58(50,10)32-28-52(46)56/h17-18,37-40,43-52H,11-16,19-36H2,1-10H3/t39-,40-,43+,44+,45-,46+,47+,48+,49-,50+,51-,52-,55+,56-,57-,58+/m1/s1
InChIKeyPIJLSZFZEUZJCJ-OAFGZKHFSA-N
XLogP14.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.38
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate with MolForge

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Related Compounds

[(3S,8S,9R,10S,13S,14S,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] 2-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate
CID 124911526
1-O-[(3S,8R,9R,10R,13R,14R,17S)-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-O-[(3S,8S,9R,10S,13S,14S,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] butanedioate
CID 124897766
[(3S,8S,9S,10R,13R,14S,17R)-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] 3-methylbutanoate
CID 99571212
[(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] 3-methylbutanoate
CID 25001158
[(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,8R,9R,10R,13S,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] 2-chloroacetate
CID 124903206
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 3546501
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 45050697
[(3S,8R,9R,10R,13R,14S,17S)-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] 3-bromopropanoate
CID 11944755
[(3R,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] 3-oxobutanoate
CID 99565600
bis[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hex-3-ynedioate
CID 22886226
[(3S,8R,9R,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] 3-bromopropanoate
CID 124837004

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate?
The IUPAC name of [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate (CID 124911525) is [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate.
What is the SMILES notation for [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate?
The canonical SMILES for [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate is CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COCC(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CC[C@@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate?
The InChIKey is PIJLSZFZEUZJCJ-OAFGZKHFSA-N. The full InChI is InChI=1S/C58H94O5/c1-37(2)13-11-15-39(5)47-21-23-49-45-19-17-41-33-43(25-29-55(41,7)51(45)27-31-57(47,49)9)62-53(59)35-61-36-54(60)63-44-26-30-56(8)42(34-44)18-20-46-50-24-22-48(40(6)16-12-14-38(3)4)58(50,10)32-28-52(46)56/h17-18,37-40,43-52H,11-16,19-36H2,1-10H3/t39-,40-,43+,44+,45-,46+,47+,48+,49-,50+,51-,52-,55+,56-,57-,58+/m1/s1.
What are the key properties of [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate?
[(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate has a molecular weight of 871.38 g/mol, XLogP of 14.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10S,13S,14S,17S)-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-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]-2-oxoethoxy]acetate is sourced from PubChem (CID 124911525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).