[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate

C24H34O4 — CID 70807667

IUPAC[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(=O)[C@@]2(C)CCC3C(CCC4=CC(=O)CC[C@@]43C)C12
InChIInChI=1S/C24H34O4/c1-22(2,3)21(27)28-18-13-19(26)24(5)11-9-17-16(20(18)24)7-6-14-12-15(25)8-10-23(14,17)4/h12,16-18,20H,6-11,13H2,1-5H3/t16?,17?,18?,20?,23-,24+/m0/s1
InChIKeyYXOZWWWZYWJQIC-QLNKSQGKSA-N
MW386.53 g/mol
LogP4.66
Rot. Bonds1

About [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate

[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate (PubChem CID 70807667) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate
PubChem CID70807667
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(=O)[C@@]2(C)CCC3C(CCC4=CC(=O)CC[C@@]43C)C12
InChIInChI=1S/C24H34O4/c1-22(2,3)21(27)28-18-13-19(26)24(5)11-9-17-16(20(18)24)7-6-14-12-15(25)8-10-23(14,17)4/h12,16-18,20H,6-11,13H2,1-5H3/t16?,17?,18?,20?,23-,24+/m0/s1
InChIKeyYXOZWWWZYWJQIC-QLNKSQGKSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
[1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 70496222
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935
17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53462152
[(8R,9S,10R,13S,14S,17S)-15-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 172832245
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid
CID 625020
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
CID 88728329

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate (CID 70807667) is [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CC(=O)[C@@]2(C)CCC3C(CCC4=CC(=O)CC[C@@]43C)C12.
What is the InChIKey of [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate?
The InChIKey is YXOZWWWZYWJQIC-QLNKSQGKSA-N. The full InChI is InChI=1S/C24H34O4/c1-22(2,3)21(27)28-18-13-19(26)24(5)11-9-17-16(20(18)24)7-6-14-12-15(25)8-10-23(14,17)4/h12,16-18,20H,6-11,13H2,1-5H3/t16?,17?,18?,20?,23-,24+/m0/s1.
What are the key properties of [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate?
[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate has a molecular weight of 386.53 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70807667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).