12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one

C30H36O11 — CID 544139

IUPAC12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one
SMILESCC1OC(OC2CCC3(C)C(C2)CC2OC24C3C(O)C(=O)C2(C)C(C3=CC(=O)OC3)=CCC24O)C(=O)C2OCOC12
InChIInChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3
InChIKeyFZTFTQQEDWRXFP-UHFFFAOYSA-N
MW572.61 g/mol
LogP0.89
Rot. Bonds3

About 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one

12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one (PubChem CID 544139) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one.

Molecular Properties

Compound Name12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one
PubChem CID544139
Molecular FormulaC30H36O11
Molecular Weight572.61 g/mol
Exact Mass572.23
IUPAC Name12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one
SMILESCC1OC(OC2CCC3(C)C(C2)CC2OC24C3C(O)C(=O)C2(C)C(C3=CC(=O)OC3)=CCC24O)C(=O)C2OCOC12
InChIInChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3
InChIKeyFZTFTQQEDWRXFP-UHFFFAOYSA-N
XLogP0.89
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one with MolForge

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Related Compounds

13,18-dihydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one
CID 5154077
(1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one
CID 99576516
3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
CID 118000525
[(2R,3R,4S,5R,6S)-5-hydroxy-2-[[(1S,3R,5R,7S,10S,11S,14R,15S,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
CID 125028935
[(2S,3S,4R,5S,6S)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
CID 101427688
3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 14585055
3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
CID 125128376
3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163035891
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
(1S,2S,3S,5R,6R,9R,10R,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one
CID 6325496
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-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 140635277
3-[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-3-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-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 124902044

Frequently Asked Questions

What is the IUPAC name of 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one?
The IUPAC name of 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one (CID 544139) is 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one.
What is the SMILES notation for 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one?
The canonical SMILES for 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one is CC1OC(OC2CCC3(C)C(C2)CC2OC24C3C(O)C(=O)C2(C)C(C3=CC(=O)OC3)=CCC24O)C(=O)C2OCOC12.
What is the InChIKey of 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one?
The InChIKey is FZTFTQQEDWRXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3.
What are the key properties of 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one?
12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one has a molecular weight of 572.61 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one is sourced from PubChem (CID 544139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).