[(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate

C47H84O7 — CID 157208714

IUPAC[(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)CCCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4C[C@H](OC(=O)CCOCCOCCOCCOCCCCC(=O)CC(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C47H84O7/c1-35(2)13-9-10-14-36(3)41-18-19-42-40-17-16-37-33-39(20-23-46(37,7)43(40)21-24-47(41,42)8)54-44(49)22-26-51-28-30-53-32-31-52-29-27-50-25-12-11-15-38(48)34-45(4,5)6/h35-37,39-43H,9-34H2,1-8H3/t36-,37?,39+,40+,41-,42+,43+,46+,47-/m0/s1
InChIKeyLBVRBVINERROJB-QZRHCBHSSA-N
MW761.18 g/mol
LogP11.04
Rot. Bonds25

About [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate

[(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 157208714) has the molecular formula C47H84O7 and a molecular weight of 761.18 g/mol. Its IUPAC name is [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name[(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate
PubChem CID157208714
Molecular FormulaC47H84O7
Molecular Weight761.18 g/mol
Exact Mass760.62
IUPAC Name[(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)CCCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4C[C@H](OC(=O)CCOCCOCCOCCOCCCCC(=O)CC(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C47H84O7/c1-35(2)13-9-10-14-36(3)41-18-19-42-40-17-16-37-33-39(20-23-46(37,7)43(40)21-24-47(41,42)8)54-44(49)22-26-51-28-30-53-32-31-52-29-27-50-25-12-11-15-38(48)34-45(4,5)6/h35-37,39-43H,9-34H2,1-8H3/t36-,37?,39+,40+,41-,42+,43+,46+,47-/m0/s1
InChIKeyLBVRBVINERROJB-QZRHCBHSSA-N
XLogP11.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.18
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 5249247
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 69167328
[(3S,5S,8S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 177101509
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,3,4,4,4-pentafluorobutanoate
CID 13409219
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]hexanoate
CID 102327710
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327713
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 126641235
[(3S,8R,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylsulfanylacetate
CID 90180495
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate
CID 24986004
2-[2-[2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethanol
CID 172870285

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate (CID 157208714) is [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate is CC(C)CCCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4C[C@H](OC(=O)CCOCCOCCOCCOCCCCC(=O)CC(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is LBVRBVINERROJB-QZRHCBHSSA-N. The full InChI is InChI=1S/C47H84O7/c1-35(2)13-9-10-14-36(3)41-18-19-42-40-17-16-37-33-39(20-23-46(37,7)43(40)21-24-47(41,42)8)54-44(49)22-26-51-28-30-53-32-31-52-29-27-50-25-12-11-15-38(48)34-45(4,5)6/h35-37,39-43H,9-34H2,1-8H3/t36-,37?,39+,40+,41-,42+,43+,46+,47-/m0/s1.
What are the key properties of [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate?
[(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 761.18 g/mol, XLogP of 11.04, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-7-methyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(7,7-dimethyl-5-oxooctoxy)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 157208714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).