16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

C30H46O9 — CID 162981101

IUPAC16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
SMILESCOC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)C1O
InChIInChI=1S/C30H46O9/c1-16-23(32)25(35-3)24(33)26(38-16)39-18-6-9-27(2)17(12-18)4-5-20-19(27)7-10-28-14-37-29(13-22(31)36-15-29)21(28)8-11-30(20,28)34/h16-21,23-26,32-34H,4-15H2,1-3H3
InChIKeySAHFSRBBUCJJGW-UHFFFAOYSA-N
MW550.69 g/mol
LogP2.32
Rot. Bonds3

About 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one (PubChem CID 162981101) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one.

Molecular Properties

Compound Name16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
PubChem CID162981101
Molecular FormulaC30H46O9
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Name16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
SMILESCOC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)C1O
InChIInChI=1S/C30H46O9/c1-16-23(32)25(35-3)24(33)26(38-16)39-18-6-9-27(2)17(12-18)4-5-20-19(27)7-10-28-14-37-29(13-22(31)36-15-29)21(28)8-11-30(20,28)34/h16-21,23-26,32-34H,4-15H2,1-3H3
InChIKeySAHFSRBBUCJJGW-UHFFFAOYSA-N
XLogP2.32
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one with MolForge

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Related Compounds

16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
CID 74191739
3-[(3R,5R,8R,9S,10S,13R,14R,17R)-3-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 99566516
3-[(5R,8R,9S,10S,13R,14S,17S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-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 154790388
3-[(3S,5R,10S,13R,14S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 6325753
3-[(3R,5S,8R,9S,10S,13R,14R,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-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 99568630
(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
CID 70058600
[(3S,5R,10S,13R,14S,16S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
CID 12537
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
CID 15558303
3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 121430425
(1S,2R,5S,6R,9R,12R,13R,16S,18S)-16-[[(3aR,4R,6S,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-dihydroxy-18-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
CID 162821453
(1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one
CID 124899914
7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
CID 45050635

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?
The IUPAC name of 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one (CID 162981101) is 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one.
What is the SMILES notation for 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?
The canonical SMILES for 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one is COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)C1O.
What is the InChIKey of 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?
The InChIKey is SAHFSRBBUCJJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O9/c1-16-23(32)25(35-3)24(33)26(38-16)39-18-6-9-27(2)17(12-18)4-5-20-19(27)7-10-28-14-37-29(13-22(31)36-15-29)21(28)8-11-30(20,28)34/h16-21,23-26,32-34H,4-15H2,1-3H3.
What are the key properties of 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one?
16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one has a molecular weight of 550.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one is sourced from PubChem (CID 162981101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).