3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one

C23H36O4 — CID 67574839

IUPAC3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one
SMILESCC[C@H](C1=CC(=O)OC1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1O
InChIInChI=1S/C23H36O4/c1-4-18(14-11-20(25)27-13-14)23(3)10-8-19-17(21(23)26)6-5-15-12-16(24)7-9-22(15,19)2/h11,15-19,21,24,26H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,21+,22+,23-/m1/s1
InChIKeyLOBRQMRKKMFNRR-QNDZFODRSA-N
MW376.54 g/mol
LogP3.85
Rot. Bonds3

About 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one

3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one (PubChem CID 67574839) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one
PubChem CID67574839
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one
SMILESCC[C@H](C1=CC(=O)OC1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1O
InChIInChI=1S/C23H36O4/c1-4-18(14-11-20(25)27-13-14)23(3)10-8-19-17(21(23)26)6-5-15-12-16(24)7-9-22(15,19)2/h11,15-19,21,24,26H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,21+,22+,23-/m1/s1
InChIKeyLOBRQMRKKMFNRR-QNDZFODRSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one with MolForge

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Related Compounds

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-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one
CID 129118366
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
(3R,5S,8S,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 20758703
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
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
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
3-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 7091888
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one?
The IUPAC name of 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one (CID 67574839) is 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one is CC[C@H](C1=CC(=O)OC1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1O.
What is the InChIKey of 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one?
The InChIKey is LOBRQMRKKMFNRR-QNDZFODRSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-18(14-11-20(25)27-13-14)23(3)10-8-19-17(21(23)26)6-5-15-12-16(24)7-9-22(15,19)2/h11,15-19,21,24,26H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,21+,22+,23-/m1/s1.
What are the key properties of 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one?
3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one has a molecular weight of 376.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one is sourced from PubChem (CID 67574839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).