[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate

C29H40O8 — CID 56621570

IUPAC[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
SMILESCOCC(=O)OCC(=O)[C@@]1(OC(=O)CC(C)O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H40O8/c1-17-12-20-21(27(3)9-6-19(31)14-23(17)27)7-10-28(4)22(20)8-11-29(28,37-25(33)13-18(2)30)24(32)15-36-26(34)16-35-5/h6,9,14,17-18,20-22,30H,7-8,10-13,15-16H2,1-5H3/t17-,18?,20+,21-,22-,27+,28-,29-/m0/s1
InChIKeyWTDGQPTXMUPOCT-OYJDYDRFSA-N
MW516.63 g/mol
LogP3.35
Rot. Bonds8

About [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate

[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate (PubChem CID 56621570) has the molecular formula C29H40O8 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
PubChem CID56621570
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Name[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
SMILESCOCC(=O)OCC(=O)[C@@]1(OC(=O)CC(C)O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H40O8/c1-17-12-20-21(27(3)9-6-19(31)14-23(17)27)7-10-28(4)22(20)8-11-29(28,37-25(33)13-18(2)30)24(32)15-36-26(34)16-35-5/h6,9,14,17-18,20-22,30H,7-8,10-13,15-16H2,1-5H3/t17-,18?,20+,21-,22-,27+,28-,29-/m0/s1
InChIKeyWTDGQPTXMUPOCT-OYJDYDRFSA-N
XLogP3.35
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate with MolForge

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Related Compounds

[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583
(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70617105
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70469568
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70468875
[(6S,8R,9S,10S,13S,14S,17R)-2-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70518689
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
4-[2-[(6S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 172874639
4-[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid
CID 1875
4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 134693961
[2-[(6R,8S,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99567559
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-propan-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70948137

Frequently Asked Questions

What is the IUPAC name of [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
The IUPAC name of [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate (CID 56621570) is [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
The canonical SMILES for [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate is COCC(=O)OCC(=O)[C@@]1(OC(=O)CC(C)O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
The InChIKey is WTDGQPTXMUPOCT-OYJDYDRFSA-N. The full InChI is InChI=1S/C29H40O8/c1-17-12-20-21(27(3)9-6-19(31)14-23(17)27)7-10-28(4)22(20)8-11-29(28,37-25(33)13-18(2)30)24(32)15-36-26(34)16-35-5/h6,9,14,17-18,20-22,30H,7-8,10-13,15-16H2,1-5H3/t17-,18?,20+,21-,22-,27+,28-,29-/m0/s1.
What are the key properties of [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate has a molecular weight of 516.63 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate is sourced from PubChem (CID 56621570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).