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

C31H42O12 — CID 44661104

IUPAC4-[[(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
SMILESC[C@]12CCC3C(CCC4(O)CC(OC(=O)CCC(=O)O)CC[C@]34COC(=O)CCC(=O)O)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C31H42O12/c1-28-10-7-21-22(31(28,40)13-9-20(28)18-14-27(38)41-16-18)8-12-30(39)15-19(43-26(37)5-3-24(34)35)6-11-29(21,30)17-42-25(36)4-2-23(32)33/h14,19-22,39-40H,2-13,15-17H2,1H3,(H,32,33)(H,34,35)/t19?,20?,21?,22?,28-,29+,30?,31?/m1/s1
InChIKeyPORLQGCIBQPFNX-ZMOWJJMOSA-N
MW606.67 g/mol
LogP2.52
Rot. Bonds10

About 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

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 (PubChem CID 44661104) has the molecular formula C31H42O12 and a molecular weight of 606.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID44661104
Molecular FormulaC31H42O12
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Name4-[[(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
SMILESC[C@]12CCC3C(CCC4(O)CC(OC(=O)CCC(=O)O)CC[C@]34COC(=O)CCC(=O)O)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C31H42O12/c1-28-10-7-21-22(31(28,40)13-9-20(28)18-14-27(38)41-16-18)8-12-30(39)15-19(43-26(37)5-3-24(34)35)6-11-29(21,30)17-42-25(36)4-2-23(32)33/h14,19-22,39-40H,2-13,15-17H2,1H3,(H,32,33)(H,34,35)/t19?,20?,21?,22?,28-,29+,30?,31?/m1/s1
InChIKeyPORLQGCIBQPFNX-ZMOWJJMOSA-N
XLogP2.52
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 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
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-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-3-yl] 2,2-dichloroacetate
CID 145453240
[2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-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-3-yl]oxy]-2-oxoethyl]-trimethylazanium
CID 27441355
[2-[[10-formyl-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-3-yl]oxy]-2-oxoethyl]-trimethylazanium bromide
CID 75062490
[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-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-3-yl] acetate
CID 90473958
[(3R,5R,8S,9R,10S,13R,14S,17S)-10-formyl-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-3-yl] acetate
CID 124919602
[(3R,5R,8R,9S,10R,13R,14S,17S)-10-cyano-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-3-yl] acetate
CID 124903908
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
[2-[[10-formyl-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-3-yl]oxy]-2-oxoethylidene]-iminoazanium
CID 6332431
methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-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]phenanthrene-10-carboxylate
CID 125030573
[(3S,5S,8R,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448527
[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC3C(CCC4(O)CC(OC(=O)CCC(=O)O)CC[C@]34COC(=O)CCC(=O)O)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is PORLQGCIBQPFNX-ZMOWJJMOSA-N. The full InChI is InChI=1S/C31H42O12/c1-28-10-7-21-22(31(28,40)13-9-20(28)18-14-27(38)41-16-18)8-12-30(39)15-19(43-26(37)5-3-24(34)35)6-11-29(21,30)17-42-25(36)4-2-23(32)33/h14,19-22,39-40H,2-13,15-17H2,1H3,(H,32,33)(H,34,35)/t19?,20?,21?,22?,28-,29+,30?,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.67 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44661104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).