[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C21H30O4 — CID 11867817

IUPAC[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1
InChIInChI=1S/C21H30O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h13-16,19H,4-11H2,1-3H3/t13-,14+,15+,16+,19-,20-,21+/m0/s1
InChIKeyOPILDTWOQIIZJT-LJWWNLCISA-N
MW346.47 g/mol
LogP3.71
Rot. Bonds1

About [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11867817) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11867817
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1
InChIInChI=1S/C21H30O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h13-16,19H,4-11H2,1-3H3/t13-,14+,15+,16+,19-,20-,21+/m0/s1
InChIKeyOPILDTWOQIIZJT-LJWWNLCISA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936
[(3S,5R,8S,9R,10S,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124904752
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
(3S,5R,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 124916514
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 123864114
[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11868886
[(3'S,5'R,10'S,13'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 2754161
[(3R,5R,8S,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163029825

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11867817) is [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1.
What is the InChIKey of [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OPILDTWOQIIZJT-LJWWNLCISA-N. The full InChI is InChI=1S/C21H30O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h13-16,19H,4-11H2,1-3H3/t13-,14+,15+,16+,19-,20-,21+/m0/s1.
What are the key properties of [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11867817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).