(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

C30H42O10 — CID 162988458

IUPAC(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
SMILESC[C@H]1C[C@H]2OCO[C@H]2[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]56CO[C@]7(COC(=O)C7)[C@H]5CC[C@]6(O)[C@@H]4CC[C@]3(O)C2)O1
InChIInChI=1S/C30H42O10/c1-17-10-21-24(37-16-36-21)25(39-17)40-18-2-6-26(13-31)19-3-7-27-14-38-28(12-23(32)35-15-28)22(27)5-9-30(27,34)20(19)4-8-29(26,33)11-18/h13,17-22,24-25,33-34H,2-12,14-16H2,1H3/t17-,18-,19-,20+,21+,22-,24+,25-,26-,27-,28+,29-,30-/m0/s1
InChIKeyCWUIGJNCDYPULR-ONABAWNCSA-N
MW562.66 g/mol
LogP2.01
Rot. Bonds3

About (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

(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 (PubChem CID 162988458) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162988458
Molecular FormulaC30H42O10
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name(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
SMILESC[C@H]1C[C@H]2OCO[C@H]2[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]56CO[C@]7(COC(=O)C7)[C@H]5CC[C@]6(O)[C@@H]4CC[C@]3(O)C2)O1
InChIInChI=1S/C30H42O10/c1-17-10-21-24(37-16-36-21)25(39-17)40-18-2-6-26(13-31)19-3-7-27-14-38-28(12-23(32)35-15-28)22(27)5-9-30(27,34)20(19)4-8-29(26,33)11-18/h13,17-22,24-25,33-34H,2-12,14-16H2,1H3/t17-,18-,19-,20+,21+,22-,24+,25-,26-,27-,28+,29-,30-/m0/s1
InChIKeyCWUIGJNCDYPULR-ONABAWNCSA-N
XLogP2.01
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
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
5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(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 2862
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124898421
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-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]phenanthrene-10-carbaldehyde
CID 124939331
(3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(3aR,4S,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-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]phenanthrene-10-carbaldehyde
CID 124903899
(3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(3aS,4S,6S,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-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]phenanthrene-10-carbaldehyde
CID 124903902
(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,5S,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 162962045
(3S,5R,8S,9R,10S,13R,14S,17S)-5,14-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde
CID 124933571
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H]2OCO[C@H]2[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]56CO[C@]7(COC(=O)C7)[C@H]5CC[C@]6(O)[C@@H]4CC[C@]3(O)C2)O1.
What is the InChIKey of (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?
The InChIKey is CWUIGJNCDYPULR-ONABAWNCSA-N. The full InChI is InChI=1S/C30H42O10/c1-17-10-21-24(37-16-36-21)25(39-17)40-18-2-6-26(13-31)19-3-7-27-14-38-28(12-23(32)35-15-28)22(27)5-9-30(27,34)20(19)4-8-29(26,33)11-18/h13,17-22,24-25,33-34H,2-12,14-16H2,1H3/t17-,18-,19-,20+,21+,22-,24+,25-,26-,27-,28+,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.66 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162988458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).