[1,3,11-triacetyloxy-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]methyl acetate

C31H42O12 — CID 3295634

IUPAC[1,3,11-triacetyloxy-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]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(OC(C)=O)CC1(O)CCC1C2C(OC(C)=O)CC2(C)C(C3=CC(=O)OC3)CCC12O
InChIInChI=1S/C31H42O12/c1-16(32)40-15-30-25(43-19(4)35)11-21(41-17(2)33)12-29(30,37)8-6-23-27(30)24(42-18(3)34)13-28(5)22(7-9-31(23,28)38)20-10-26(36)39-14-20/h10,21-25,27,37-38H,6-9,11-15H2,1-5H3
InChIKeyLWEDMLOAXCZSBB-UHFFFAOYSA-N
MW606.67 g/mol
LogP1.92
Rot. Bonds6

About [1,3,11-triacetyloxy-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]methyl acetate

[1,3,11-triacetyloxy-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]methyl acetate (PubChem CID 3295634) has the molecular formula C31H42O12 and a molecular weight of 606.67 g/mol. Its IUPAC name is [1,3,11-triacetyloxy-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]methyl acetate.

Molecular Properties

Compound Name[1,3,11-triacetyloxy-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]methyl acetate
PubChem CID3295634
Molecular FormulaC31H42O12
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Name[1,3,11-triacetyloxy-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]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(OC(C)=O)CC1(O)CCC1C2C(OC(C)=O)CC2(C)C(C3=CC(=O)OC3)CCC12O
InChIInChI=1S/C31H42O12/c1-16(32)40-15-30-25(43-19(4)35)11-21(41-17(2)33)12-29(30,37)8-6-23-27(30)24(42-18(3)34)13-28(5)22(7-9-31(23,28)38)20-10-26(36)39-14-20/h10,21-25,27,37-38H,6-9,11-15H2,1-5H3
InChIKeyLWEDMLOAXCZSBB-UHFFFAOYSA-N
XLogP1.92
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1,3,11-triacetyloxy-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]methyl acetate with MolForge

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Related Compounds

[(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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]methyl acetate
CID 124920494
[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-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-1-yl] 4-methoxybenzoate
CID 24805307
[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 99575305
[(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 99575307
ethyl (1S,3R,5S,8R,9R,10R,11R,13R,14S,17R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125029977
ethyl (1S,11R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 45044760
(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574374
[(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
[(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,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
3-[(1R,3S,5S,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-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 129192004
3-[(1R,3S,5S,8S,9R,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-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 162917168

Frequently Asked Questions

What is the IUPAC name of [1,3,11-triacetyloxy-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]methyl acetate?
The IUPAC name of [1,3,11-triacetyloxy-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]methyl acetate (CID 3295634) is [1,3,11-triacetyloxy-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]methyl acetate.
What is the SMILES notation for [1,3,11-triacetyloxy-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]methyl acetate?
The canonical SMILES for [1,3,11-triacetyloxy-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]methyl acetate is CC(=O)OCC12C(OC(C)=O)CC(OC(C)=O)CC1(O)CCC1C2C(OC(C)=O)CC2(C)C(C3=CC(=O)OC3)CCC12O.
What is the InChIKey of [1,3,11-triacetyloxy-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]methyl acetate?
The InChIKey is LWEDMLOAXCZSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O12/c1-16(32)40-15-30-25(43-19(4)35)11-21(41-17(2)33)12-29(30,37)8-6-23-27(30)24(42-18(3)34)13-28(5)22(7-9-31(23,28)38)20-10-26(36)39-14-20/h10,21-25,27,37-38H,6-9,11-15H2,1-5H3.
What are the key properties of [1,3,11-triacetyloxy-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]methyl acetate?
[1,3,11-triacetyloxy-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]methyl acetate has a molecular weight of 606.67 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,11-triacetyloxy-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]methyl acetate is sourced from PubChem (CID 3295634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).