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

C30H42O10 — CID 5154077

IUPAC13,18-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
SMILESCOC1CC(OC2CCC3(C)C(C2)CC2OC24C3C(=O)C(O)C2(C)C(C3=CC(=O)OC3)CCC24O)OC(C)C1O
InChIInChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-23,25-26,32,34-35H,5-8,10-13H2,1-4H3
InChIKeyWZCKFKUUQUMLRX-UHFFFAOYSA-N
MW562.66 g/mol
LogP1.42
Rot. Bonds4

About 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

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 (PubChem CID 5154077) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,18-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
PubChem CID5154077
Molecular FormulaC30H42O10
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name13,18-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
SMILESCOC1CC(OC2CCC3(C)C(C2)CC2OC24C3C(=O)C(O)C2(C)C(C3=CC(=O)OC3)CCC24O)OC(C)C1O
InChIInChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-23,25-26,32,34-35H,5-8,10-13H2,1-4H3
InChIKeyWZCKFKUUQUMLRX-UHFFFAOYSA-N
XLogP1.42
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(3S,5R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 23304696
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 16756311
3-[(3S,5S,8S,9R,10S,13R,14S,17S)-14-hydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 124936381
3-[(3S,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 145453478
3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 42621284
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 6325116
3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-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 23277756
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
3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
CID 162973979
[(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-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]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 125038660
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CC(OC2CCC3(C)C(C2)CC2OC24C3C(=O)C(O)C2(C)C(C3=CC(=O)OC3)CCC24O)OC(C)C1O.
What is the InChIKey of 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?
The InChIKey is WZCKFKUUQUMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-23,25-26,32,34-35H,5-8,10-13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 562.66 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5154077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).