(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide

C31H48N2O9 — CID 44594477

IUPAC(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1CCC(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)N1
InChIInChI=1S/C31H48N2O9/c1-15(2)11-24(40-7)27(37)28(38)33-29(41-8)19-9-10-31(5,6)25(32-19)14-21(35)17(4)23-12-18-16(3)20(34)13-22(36)26(18)30(39)42-23/h13,17,19,21,23-25,27,29,32,34-37H,1,9-12,14H2,2-8H3,(H,33,38)/t17-,19+,21+,23-,24+,25-,27+,29+/m1/s1
InChIKeyAHUQNXXIHIHHRX-UICZWJLQSA-N
MW592.73 g/mol
LogP2.45
Rot. Bonds12

About (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide

(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide (PubChem CID 44594477) has the molecular formula C31H48N2O9 and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide.

Molecular Properties

Compound Name(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
PubChem CID44594477
Molecular FormulaC31H48N2O9
Molecular Weight592.73 g/mol
Exact Mass592.34
IUPAC Name(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1CCC(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)N1
InChIInChI=1S/C31H48N2O9/c1-15(2)11-24(40-7)27(37)28(38)33-29(41-8)19-9-10-31(5,6)25(32-19)14-21(35)17(4)23-12-18-16(3)20(34)13-22(36)26(18)30(39)42-23/h13,17,19,21,23-25,27,29,32,34-37H,1,9-12,14H2,2-8H3,(H,33,38)/t17-,19+,21+,23-,24+,25-,27+,29+/m1/s1
InChIKeyAHUQNXXIHIHHRX-UICZWJLQSA-N
XLogP2.45
TPSA166.81 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The IUPAC name of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide (CID 44594477) is (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide.
What is the SMILES notation for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The canonical SMILES for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide is C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1CCC(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)N1.
What is the InChIKey of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The InChIKey is AHUQNXXIHIHHRX-UICZWJLQSA-N. The full InChI is InChI=1S/C31H48N2O9/c1-15(2)11-24(40-7)27(37)28(38)33-29(41-8)19-9-10-31(5,6)25(32-19)14-21(35)17(4)23-12-18-16(3)20(34)13-22(36)26(18)30(39)42-23/h13,17,19,21,23-25,27,29,32,34-37H,1,9-12,14H2,2-8H3,(H,33,38)/t17-,19+,21+,23-,24+,25-,27+,29+/m1/s1.
What are the key properties of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide has a molecular weight of 592.73 g/mol, XLogP of 2.45, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide is sourced from PubChem (CID 44594477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).