[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

C25H30O5 — CID 70628318

IUPAC[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C25H30O5/c1-15(26)30-14-25-10-7-18(27)12-17(25)3-4-19-21-6-5-20(16-11-23(28)29-13-16)24(21,2)9-8-22(19)25/h3-4,11-12,19-22H,5-10,13-14H2,1-2H3/t19-,20+,21-,22-,24+,25+/m0/s1
InChIKeyDMNPGZJHYDSBQG-TYVAUTLRSA-N
MW410.51 g/mol
LogP3.94
Rot. Bonds3

About [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 70628318) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID70628318
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C25H30O5/c1-15(26)30-14-25-10-7-18(27)12-17(25)3-4-19-21-6-5-20(16-11-23(28)29-13-16)24(21,2)9-8-22(19)25/h3-4,11-12,19-22H,5-10,13-14H2,1-2H3/t19-,20+,21-,22-,24+,25+/m0/s1
InChIKeyDMNPGZJHYDSBQG-TYVAUTLRSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 54502015
methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
3-[(3S,5R,8R,9S,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70044206
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
(8S,9S,10S,13S,14S,17S)-10-(acetyloxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574751
[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70627603
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (CID 70628318) is [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12.
What is the InChIKey of [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is DMNPGZJHYDSBQG-TYVAUTLRSA-N. The full InChI is InChI=1S/C25H30O5/c1-15(26)30-14-25-10-7-18(27)12-17(25)3-4-19-21-6-5-20(16-11-23(28)29-13-16)24(21,2)9-8-22(19)25/h3-4,11-12,19-22H,5-10,13-14H2,1-2H3/t19-,20+,21-,22-,24+,25+/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 410.51 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 70628318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).