2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

C24H34O4 — CID 11811125

IUPAC2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCC(C)COC(=O)[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C24H34O4/c1-14(2)13-28-22(27)15-7-9-23(3)16(11-15)12-19(25)21-17-5-6-20(26)24(17,4)10-8-18(21)23/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15-,17-,18-,21-,23-,24-/m0/s1
InChIKeyPJWGPMKUGNGCSL-BLXLSNAYSA-N
MW386.53 g/mol
LogP4.51
Rot. Bonds3

About 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 11811125) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
PubChem CID11811125
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCC(C)COC(=O)[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C24H34O4/c1-14(2)13-28-22(27)15-7-9-23(3)16(11-15)12-19(25)21-17-5-6-20(26)24(17,4)10-8-18(21)23/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15-,17-,18-,21-,23-,24-/m0/s1
InChIKeyPJWGPMKUGNGCSL-BLXLSNAYSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Related Compounds

ethyl (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67170522
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
(3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 88956173
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate
CID 101106147
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate
CID 10114181
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 10209115
(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
CID 534511

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (CID 11811125) is 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is CC(C)COC(=O)[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is PJWGPMKUGNGCSL-BLXLSNAYSA-N. The full InChI is InChI=1S/C24H34O4/c1-14(2)13-28-22(27)15-7-9-23(3)16(11-15)12-19(25)21-17-5-6-20(26)24(17,4)10-8-18(21)23/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15-,17-,18-,21-,23-,24-/m0/s1.
What are the key properties of 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 11811125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).