1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H30O4 — CID 22295149

IUPAC1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C23H30O4/c1-13(27-14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h11-13,17-19H,5-10H2,1-4H3/t13?,17-,18+,19-,22-,23+/m0/s1
InChIKeyYOEFKLWNEMLSQM-DIVSUDNLSA-N
MW370.49 g/mol
LogP4.19
Rot. Bonds2

About 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate

1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 22295149) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

Compound Name1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
PubChem CID22295149
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C23H30O4/c1-13(27-14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h11-13,17-19H,5-10H2,1-4H3/t13?,17-,18+,19-,22-,23+/m0/s1
InChIKeyYOEFKLWNEMLSQM-DIVSUDNLSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?
The IUPAC name of 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 22295149) is 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate.
What is the SMILES notation for 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?
The canonical SMILES for 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC(=O)[C@]12C.
What is the InChIKey of 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?
The InChIKey is YOEFKLWNEMLSQM-DIVSUDNLSA-N. The full InChI is InChI=1S/C23H30O4/c1-13(27-14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h11-13,17-19H,5-10H2,1-4H3/t13?,17-,18+,19-,22-,23+/m0/s1.
What are the key properties of 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?
1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 370.49 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 22295149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).