[(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

C29H40O7S — CID 70468875

IUPAC[(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
SMILESCSCC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C29H40O7S/c1-16(2)26(34)36-29(23(32)14-35-24(33)15-37-6)10-8-20-19-11-17(3)21-12-18(30)7-9-27(21,4)25(19)22(31)13-28(20,29)5/h7,9,12,16-17,19-20,22,25,31H,8,10-11,13-15H2,1-6H3/t17?,19-,20-,22?,25+,27-,28-,29-/m0/s1
InChIKeyMSXWYMUKCHPKIG-VCXMVIHCSA-N
MW532.70 g/mol
LogP3.92
Rot. Bonds7

About [(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

[(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 (PubChem CID 70468875) has the molecular formula C29H40O7S and a molecular weight of 532.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70468875
Molecular FormulaC29H40O7S
Molecular Weight532.70 g/mol
Exact Mass532.25
IUPAC Name[(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
SMILESCSCC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C29H40O7S/c1-16(2)26(34)36-29(23(32)14-35-24(33)15-37-6)10-8-20-19-11-17(3)21-12-18(30)7-9-27(21,4)25(19)22(31)13-28(20,29)5/h7,9,12,16-17,19-20,22,25,31H,8,10-11,13-15H2,1-6H3/t17?,19-,20-,22?,25+,27-,28-,29-/m0/s1
InChIKeyMSXWYMUKCHPKIG-VCXMVIHCSA-N
XLogP3.92
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[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-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 70476301
[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
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
sodium 4-[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-oxoethoxy]-4-oxobutanoic acid
CID 54605501
sodium 4-[2-[(6S,10R,13S,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-oxobutanoate
CID 23699957
(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
(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
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70468907
1,1-diethoxyethane;[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] acetate
CID 70153346

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CSCC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is MSXWYMUKCHPKIG-VCXMVIHCSA-N. The full InChI is InChI=1S/C29H40O7S/c1-16(2)26(34)36-29(23(32)14-35-24(33)15-37-6)10-8-20-19-11-17(3)21-12-18(30)7-9-27(21,4)25(19)22(31)13-28(20,29)5/h7,9,12,16-17,19-20,22,25,31H,8,10-11,13-15H2,1-6H3/t17?,19-,20-,22?,25+,27-,28-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.70 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70468875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).