(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

C34H38N4O10 — CID 163136511

IUPAC(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(CN1CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-8,10-11,14,26-28,32,39,41-44H,9,12-13,15-17H2,1-3H3/t26-,27+,28-,32-,34-/m1/s1
InChIKeyIDOMEOICYIVCCX-JWELIEKJSA-N
MW662.70 g/mol
LogP0.78
Rot. Bonds11

About (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163136511) has the molecular formula C34H38N4O10 and a molecular weight of 662.70 g/mol. Its IUPAC name is (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163136511
Molecular FormulaC34H38N4O10
Molecular Weight662.70 g/mol
Exact Mass662.26
IUPAC Name(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(CN1CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-8,10-11,14,26-28,32,39,41-44H,9,12-13,15-17H2,1-3H3/t26-,27+,28-,32-,34-/m1/s1
InChIKeyIDOMEOICYIVCCX-JWELIEKJSA-N
XLogP0.78
TPSA190.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163136511) is (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(CN1CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is IDOMEOICYIVCCX-JWELIEKJSA-N. The full InChI is InChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-8,10-11,14,26-28,32,39,41-44H,9,12-13,15-17H2,1-3H3/t26-,27+,28-,32-,34-/m1/s1.
What are the key properties of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 662.70 g/mol, XLogP of 0.78, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163136511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).