(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

C30H44O9 — CID 162821453

IUPAC(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
SMILESC[C@H]1C[C@H]2OCO[C@H]2[C@@H](O[C@H]2CC[C@@]3(O)[C@@H]4CC[C@]56CO[C@@]7(COC(=O)C7)[C@H]5CC[C@@]6(O)[C@H]4CC[C@@]3(C)C2)O1
InChIInChI=1S/C30H44O9/c1-17-11-21-24(36-16-35-21)25(38-17)39-18-3-9-29(32)19-5-8-27-14-37-28(13-23(31)34-15-28)22(27)6-10-30(27,33)20(19)4-7-26(29,2)12-18/h17-22,24-25,32-33H,3-16H2,1-2H3/t17-,18-,19+,20-,21+,22-,24+,25+,26-,27-,28-,29+,30+/m0/s1
InChIKeyWPYSHMCGMYKZPY-GWKGTAEHSA-N
MW548.67 g/mol
LogP2.83
Rot. Bonds2

About (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

(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 (PubChem CID 162821453) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162821453
Molecular FormulaC30H44O9
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name(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
SMILESC[C@H]1C[C@H]2OCO[C@H]2[C@@H](O[C@H]2CC[C@@]3(O)[C@@H]4CC[C@]56CO[C@@]7(COC(=O)C7)[C@H]5CC[C@@]6(O)[C@H]4CC[C@@]3(C)C2)O1
InChIInChI=1S/C30H44O9/c1-17-11-21-24(36-16-35-21)25(38-17)39-18-3-9-29(32)19-5-8-27-14-37-28(13-23(31)34-15-28)22(27)6-10-30(27,33)20(19)4-7-26(29,2)12-18/h17-22,24-25,32-33H,3-16H2,1-2H3/t17-,18-,19+,20-,21+,22-,24+,25+,26-,27-,28-,29+,30+/m0/s1
InChIKeyWPYSHMCGMYKZPY-GWKGTAEHSA-N
XLogP2.83
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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,2S,5S,6S,9R,12S,13S,16S,18S)-16-[[(3aR,4S,6S,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,18-dihydroxy-2'-oxospiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-13-carbaldehyde
CID 162988458
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
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
[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-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-16-yl] acetate
CID 71574130
(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
(4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one
CID 102012451
(4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102341648
(7R,9S)-7,9-dimethyl-2-oxaspiro[4.5]decan-3-one
CID 141026930
[5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-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]-4-methoxy-2-methyloxan-3-yl] acetate
CID 3339876
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-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]-4-methoxy-2-methyloxan-3-yl] acetate
CID 125029144
3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99571259
(3R,5S,8S,9R,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 162962040

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H]2OCO[C@H]2[C@@H](O[C@H]2CC[C@@]3(O)[C@@H]4CC[C@]56CO[C@@]7(COC(=O)C7)[C@H]5CC[C@@]6(O)[C@H]4CC[C@@]3(C)C2)O1.
What is the InChIKey of (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?
The InChIKey is WPYSHMCGMYKZPY-GWKGTAEHSA-N. The full InChI is InChI=1S/C30H44O9/c1-17-11-21-24(36-16-35-21)25(38-17)39-18-3-9-29(32)19-5-8-27-14-37-28(13-23(31)34-15-28)22(27)6-10-30(27,33)20(19)4-7-26(29,2)12-18/h17-22,24-25,32-33H,3-16H2,1-2H3/t17-,18-,19+,20-,21+,22-,24+,25+,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162821453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).