(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide

C29H41NO10 — CID 90209283

IUPAC(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)NC[C@@H]1C[C@@H](O)C2(C)C[C@@H]([C@H]3Cc4c(C)c(O)cc(O)c4C(=O)O3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C29H41NO10/c1-13(2)6-22(38-5)26(35)27(36)30-12-15-7-23(34)29(4)11-17(19(32)10-24(29)39-15)21-8-16-14(3)18(31)9-20(33)25(16)28(37)40-21/h9,15,17,19,21-24,26,31-35H,1,6-8,10-12H2,2-5H3,(H,30,36)/t15-,17+,19-,21+,22-,23+,24+,26-,29?/m0/s1
InChIKeyKSJIHDFJDHHGBS-SOCRHXFKSA-N
MW563.64 g/mol
LogP1.24
Rot. Bonds8

About (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide

(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide (PubChem CID 90209283) has the molecular formula C29H41NO10 and a molecular weight of 563.64 g/mol. Its IUPAC name is (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide.

Molecular Properties

Compound Name(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
PubChem CID90209283
Molecular FormulaC29H41NO10
Molecular Weight563.64 g/mol
Exact Mass563.27
IUPAC Name(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)NC[C@@H]1C[C@@H](O)C2(C)C[C@@H]([C@H]3Cc4c(C)c(O)cc(O)c4C(=O)O3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C29H41NO10/c1-13(2)6-22(38-5)26(35)27(36)30-12-15-7-23(34)29(4)11-17(19(32)10-24(29)39-15)21-8-16-14(3)18(31)9-20(33)25(16)28(37)40-21/h9,15,17,19,21-24,26,31-35H,1,6-8,10-12H2,2-5H3,(H,30,36)/t15-,17+,19-,21+,22-,23+,24+,26-,29?/m0/s1
InChIKeyKSJIHDFJDHHGBS-SOCRHXFKSA-N
XLogP1.24
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-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-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The IUPAC name of (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide (CID 90209283) is (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide.
What is the SMILES notation for (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The canonical SMILES for (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide is C=C(C)C[C@H](OC)[C@H](O)C(=O)NC[C@@H]1C[C@@H](O)C2(C)C[C@@H]([C@H]3Cc4c(C)c(O)cc(O)c4C(=O)O3)[C@@H](O)C[C@H]2O1.
What is the InChIKey of (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The InChIKey is KSJIHDFJDHHGBS-SOCRHXFKSA-N. The full InChI is InChI=1S/C29H41NO10/c1-13(2)6-22(38-5)26(35)27(36)30-12-15-7-23(34)29(4)11-17(19(32)10-24(29)39-15)21-8-16-14(3)18(31)9-20(33)25(16)28(37)40-21/h9,15,17,19,21-24,26,31-35H,1,6-8,10-12H2,2-5H3,(H,30,36)/t15-,17+,19-,21+,22-,23+,24+,26-,29?/m0/s1.
What are the key properties of (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide has a molecular weight of 563.64 g/mol, XLogP of 1.24, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide is sourced from PubChem (CID 90209283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).