[(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

C30H42O7 — CID 70518689

IUPAC[(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
SMILESCCCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H42O7/c1-6-8-9-27(35)37-30(25(33)17-36-26(34)7-2)13-11-21-19-14-18(3)22-15-23(31)24(32)16-28(22,4)20(19)10-12-29(21,30)5/h15-16,18-21,32H,6-14,17H2,1-5H3/t18-,19+,20-,21-,28+,29-,30-/m0/s1
InChIKeyVISXITPHPMHZNQ-YCGTZMHSSA-N
MW514.66 g/mol
LogP5.42
Rot. Bonds8

About [(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

[(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 (PubChem CID 70518689) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70518689
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name[(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
SMILESCCCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H42O7/c1-6-8-9-27(35)37-30(25(33)17-36-26(34)7-2)13-11-21-19-14-18(3)22-15-23(31)24(32)16-28(22,4)20(19)10-12-29(21,30)5/h15-16,18-21,32H,6-14,17H2,1-5H3/t18-,19+,20-,21-,28+,29-,30-/m0/s1
InChIKeyVISXITPHPMHZNQ-YCGTZMHSSA-N
XLogP5.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360420
[(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
[2-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 67088388
[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
[(8R,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 12940546
[(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-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22814047
[(8S,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate
CID 86720236
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 88714572
[(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,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360389
[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate
CID 138486365

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is VISXITPHPMHZNQ-YCGTZMHSSA-N. The full InChI is InChI=1S/C30H42O7/c1-6-8-9-27(35)37-30(25(33)17-36-26(34)7-2)13-11-21-19-14-18(3)22-15-23(31)24(32)16-28(22,4)20(19)10-12-29(21,30)5/h15-16,18-21,32H,6-14,17H2,1-5H3/t18-,19+,20-,21-,28+,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 514.66 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70518689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).