[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate

C28H38O7 — CID 70235671

IUPAC[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
SMILESCCC(=O)OC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC(C)[C@]4(OC(=O)CC)C(=O)CO)[C@]21C
InChIInChI=1S/C28H38O7/c1-6-24(32)34-23-14-18(30)13-17-8-9-19-20(27(17,23)5)10-11-26(4)21(19)12-16(3)28(26,22(31)15-29)35-25(33)7-2/h13-14,16,19-21,29H,6-12,15H2,1-5H3/t16?,19-,20+,21+,26+,27+,28+/m1/s1
InChIKeyJVAMZDLNMOYKPJ-YPADVZMRSA-N
MW486.61 g/mol
LogP4.07
Rot. Bonds6

About [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate

[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate (PubChem CID 70235671) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
PubChem CID70235671
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
SMILESCCC(=O)OC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC(C)[C@]4(OC(=O)CC)C(=O)CO)[C@]21C
InChIInChI=1S/C28H38O7/c1-6-24(32)34-23-14-18(30)13-17-8-9-19-20(27(17,23)5)10-11-26(4)21(19)12-16(3)28(26,22(31)15-29)35-25(33)7-2/h13-14,16,19-21,29H,6-12,15H2,1-5H3/t16?,19-,20+,21+,26+,27+,28+/m1/s1
InChIKeyJVAMZDLNMOYKPJ-YPADVZMRSA-N
XLogP4.07
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22815614
[(8S,10S,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502630
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70519941
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 18719675
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hexadecanoate
CID 70145538
[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88756857
[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70626588
[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502637
[(16R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936682

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate (CID 70235671) is [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate is CCC(=O)OC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC(C)[C@]4(OC(=O)CC)C(=O)CO)[C@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate?
The InChIKey is JVAMZDLNMOYKPJ-YPADVZMRSA-N. The full InChI is InChI=1S/C28H38O7/c1-6-24(32)34-23-14-18(30)13-17-8-9-19-20(27(17,23)5)10-11-26(4)21(19)12-16(3)28(26,22(31)15-29)35-25(33)7-2/h13-14,16,19-21,29H,6-12,15H2,1-5H3/t16?,19-,20+,21+,26+,27+,28+/m1/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate?
[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate has a molecular weight of 486.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate is sourced from PubChem (CID 70235671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).