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

C23H34O4 — CID 71307371

IUPAC3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](O)C[C@H]1CCC1(O)[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C23H34O4/c1-21-8-6-16(24)12-15(21)5-10-23(26)18-4-3-17(14-11-20(25)27-13-14)22(18,2)9-7-19(21)23/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,19-,21+,22-,23?/m1/s1
InChIKeyKTLSRQXCTIMHKT-RKZPSEJNSA-N
MW374.52 g/mol
LogP3.60
Rot. Bonds1

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

3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 71307371) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID71307371
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](O)C[C@H]1CCC1(O)[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C23H34O4/c1-21-8-6-16(24)12-15(21)5-10-23(26)18-4-3-17(14-11-20(25)27-13-14)22(18,2)9-7-19(21)23/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,19-,21+,22-,23?/m1/s1
InChIKeyKTLSRQXCTIMHKT-RKZPSEJNSA-N
XLogP3.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
CID 162883288
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
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,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-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
CID 101321342
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-[(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,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-[(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
[(1R,2S,5R,6R,9S,10S,13R,15S,18S)-13,15-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-18-yl] acetate
CID 125031830
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 71307371) is 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H](O)C[C@H]1CCC1(O)[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12.
What is the InChIKey of 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is KTLSRQXCTIMHKT-RKZPSEJNSA-N. The full InChI is InChI=1S/C23H34O4/c1-21-8-6-16(24)12-15(21)5-10-23(26)18-4-3-17(14-11-20(25)27-13-14)22(18,2)9-7-19(21)23/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,19-,21+,22-,23?/m1/s1.
What are the key properties of 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 374.52 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 71307371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).