(2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

C28H33NO15 — CID 130394732

About (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 130394732) has the molecular formula C28H33NO15 and a molecular weight of 623.56 g/mol. Its IUPAC name is (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 130394732
• Molecular Formula: C28H33NO15
• Molecular Weight: 623.56 g/mol
• Exact Mass: 623.19
• IUPAC Name: (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5O[C@@H](C)[C@H](O)C(O)C5O)[C@@H](O)C(O)[C@@H]4N=O)cc3O2)cc1O
• InChI: InChI=1S/C28H33NO15/c1-10-22(33)25(36)26(37)28(41-10)40-9-19-23(34)24(35)21(29-38)27(44-19)42-12-6-14(31)20-15(32)8-17(43-18(20)7-12)11-3-4-16(39-2)13(30)5-11/h3-7,10,17,19,21-28,30-31,33-37H,8-9H2,1-2H3/t10-,17-,19?,21-,22-,23+,24?,25?,26?,27+,28+/m0/s1
• InChIKey: DTMZXTDCMOUGMP-KPNZGUAMSA-N
• XLogP: -0.38
• TPSA: 243.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 130394732) is (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5O[C@@H](C)[C@H](O)C(O)C5O)[C@@H](O)C(O)[C@@H]4N=O)cc3O2)cc1O.

What is the InChIKey of (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is DTMZXTDCMOUGMP-KPNZGUAMSA-N. The full InChI is InChI=1S/C28H33NO15/c1-10-22(33)25(36)26(37)28(41-10)40-9-19-23(34)24(35)21(29-38)27(44-19)42-12-6-14(31)20-15(32)8-17(43-18(20)7-12)11-3-4-16(39-2)13(30)5-11/h3-7,10,17,19,21-28,30-31,33-37H,8-9H2,1-2H3/t10-,17-,19?,21-,22-,23+,24?,25?,26?,27+,28+/m0/s1.

What are the key properties of (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?

(2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 623.56 g/mol, XLogP of -0.38, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 130394732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).