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

C23H32O5 — CID 99601351

IUPAC3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIInChI=1S/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-17,20,24,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,20+,21-,22+,23+/m0/s1
InChIKeyBIEADAHRODWPEW-NYHYSJHRSA-N
MW388.50 g/mol
LogP2.78
Rot. Bonds1

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

3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 99601351) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID99601351
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIInChI=1S/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-17,20,24,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,20+,21-,22+,23+/m0/s1
InChIKeyBIEADAHRODWPEW-NYHYSJHRSA-N
XLogP2.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162946243
3-[(3S,10S,13R,14R,17S)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90049746
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 134692750
3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11870470
3-[(3S,5S,8S,9R,10S,12S,13R,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124897612
3-[(3R,5R,8R,9S,10S,12S,13S,14R,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99565307
(3S,5S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10095
3-(3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 608594
3-[(3S,5R,10S,13R,14S,16S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70882271
3-[(3R,5S,8S,9R,10R,13R,14S,16R,17S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 1023655
3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99564906

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 99601351) is 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O.
What is the InChIKey of 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is BIEADAHRODWPEW-NYHYSJHRSA-N. The full InChI is InChI=1S/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-17,20,24,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,20+,21-,22+,23+/m0/s1.
What are the key properties of 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 388.50 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 99601351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).