5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan

C23H35NO8 — CID 163125685

IUPAC5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34CO[NH+]([O-])O)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C23H35NO8/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)31-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-32-24(29)30/h10,15-18,24-25,27-29H,2-9,11-13H2,1H3
InChIKeyDFCGIKWIFKIDGY-UHFFFAOYSA-N
MW453.53 g/mol
LogP0.40
Rot. Bonds4

About 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan

5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan (PubChem CID 163125685) has the molecular formula C23H35NO8 and a molecular weight of 453.53 g/mol. Its IUPAC name is 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan.

Molecular Properties

Compound Name5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan
PubChem CID163125685
Molecular FormulaC23H35NO8
Molecular Weight453.53 g/mol
Exact Mass453.24
IUPAC Name5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34CO[NH+]([O-])O)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C23H35NO8/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)31-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-32-24(29)30/h10,15-18,24-25,27-29H,2-9,11-13H2,1H3
InChIKeyDFCGIKWIFKIDGY-UHFFFAOYSA-N
XLogP0.40
TPSA143.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan with MolForge

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Related Compounds

3-[(8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262777
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
3-[3,5,14-trihydroxy-13-methyl-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162854887
(3S,5R,8S,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 11874786
(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 7076123
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
(3S,5S,8S,9R,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 124894987
(8R,9S,10S,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 146262656
3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbonitrile
CID 4310057
4-[[(10R,13R)-3-(3-carboxypropanoyloxy)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methoxy]-4-oxobutanoic acid
CID 44661104
3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 145453352
3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan
CID 163140969

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan?
The IUPAC name of 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan (CID 163125685) is 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan.
What is the SMILES notation for 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan?
The canonical SMILES for 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan is CC12CCC3C(CCC4(O)CC(O)CCC34CO[NH+]([O-])O)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan?
The InChIKey is DFCGIKWIFKIDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO8/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)31-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-32-24(29)30/h10,15-18,24-25,27-29H,2-9,11-13H2,1H3.
What are the key properties of 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan?
5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan has a molecular weight of 453.53 g/mol, XLogP of 0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan is sourced from PubChem (CID 163125685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).