3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C29H42O11 — CID 95224972

IUPAC3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESC=C1CC[C@@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O
InChIInChI=1S/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/t18-,19-,20+,23+,24+,25+,27-,28-,29-/m0/s1
InChIKeyTZPGGHIYBMWPBI-POIBKTSPSA-N
MW566.64 g/mol
LogP1.87
Rot. Bonds10

About 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 95224972) has the molecular formula C29H42O11 and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID95224972
Molecular FormulaC29H42O11
Molecular Weight566.64 g/mol
Exact Mass566.27
IUPAC Name3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESC=C1CC[C@@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O
InChIInChI=1S/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/t18-,19-,20+,23+,24+,25+,27-,28-,29-/m0/s1
InChIKeyTZPGGHIYBMWPBI-POIBKTSPSA-N
XLogP1.87
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
methyl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 99722943
[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 162847827
2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
CID 162989973
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
(2R,3R,4S,5S,6R)-2-[[(1R,4aS,5R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163071582
4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 177409564
methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162907387
(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
CID 15970609
4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one
CID 59741083
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,4aR,5S,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162924368
methyl (1R,4aR,5S,8aR)-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162809221

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 95224972) is 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is C=C1CC[C@@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O.
What is the InChIKey of 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is TZPGGHIYBMWPBI-POIBKTSPSA-N. The full InChI is InChI=1S/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/t18-,19-,20+,23+,24+,25+,27-,28-,29-/m0/s1.
What are the key properties of 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 566.64 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 95224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).