(2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one

C30H39N3O10 — CID 163134439

IUPAC(2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCNCC[C@]1(C)Oc2cc3oc(C)cc(=O)c3cc2C[C@H]1OOC[C@H](O)[C@](O)(CN1C=CC2=NC=CC21)[C@H](O)[C@H](O)CO
InChIInChI=1S/C30H39N3O10/c1-17-10-22(35)19-11-18-12-27(29(2,6-8-31-3)42-24(18)13-25(19)41-17)43-40-15-26(37)30(39,28(38)23(36)14-34)16-33-9-5-20-21(33)4-7-32-20/h4-5,7,9-11,13,21,23,26-28,31,34,36-39H,6,8,12,14-16H2,1-3H3/t21?,23-,26+,27-,28-,29+,30-/m1/s1
InChIKeyHJYDQBOHQOOSMO-PSYIPHLGSA-N
MW601.65 g/mol
LogP-0.31
Rot. Bonds13

About (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one

(2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163134439) has the molecular formula C30H39N3O10 and a molecular weight of 601.65 g/mol. Its IUPAC name is (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163134439
Molecular FormulaC30H39N3O10
Molecular Weight601.65 g/mol
Exact Mass601.26
IUPAC Name(2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCNCC[C@]1(C)Oc2cc3oc(C)cc(=O)c3cc2C[C@H]1OOC[C@H](O)[C@](O)(CN1C=CC2=NC=CC21)[C@H](O)[C@H](O)CO
InChIInChI=1S/C30H39N3O10/c1-17-10-22(35)19-11-18-12-27(29(2,6-8-31-3)42-24(18)13-25(19)41-17)43-40-15-26(37)30(39,28(38)23(36)14-34)16-33-9-5-20-21(33)4-7-32-20/h4-5,7,9-11,13,21,23,26-28,31,34,36-39H,6,8,12,14-16H2,1-3H3/t21?,23-,26+,27-,28-,29+,30-/m1/s1
InChIKeyHJYDQBOHQOOSMO-PSYIPHLGSA-N
XLogP-0.31
TPSA186.68 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163134439) is (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one is CNCC[C@]1(C)Oc2cc3oc(C)cc(=O)c3cc2C[C@H]1OOC[C@H](O)[C@](O)(CN1C=CC2=NC=CC21)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is HJYDQBOHQOOSMO-PSYIPHLGSA-N. The full InChI is InChI=1S/C30H39N3O10/c1-17-10-22(35)19-11-18-12-27(29(2,6-8-31-3)42-24(18)13-25(19)41-17)43-40-15-26(37)30(39,28(38)23(36)14-34)16-33-9-5-20-21(33)4-7-32-20/h4-5,7,9-11,13,21,23,26-28,31,34,36-39H,6,8,12,14-16H2,1-3H3/t21?,23-,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
(2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 601.65 g/mol, XLogP of -0.31, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S,3R,4R,5R)-3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163134439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).