(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

C40H44N2O12 — CID 163117566

IUPAC(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2
InChIInChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/t29?,32-,33-,35-,38+,40+/m1/s1
InChIKeyAIYUJOOLLFXCMQ-ZPPAFHKVSA-N
MW744.79 g/mol
LogP3.20
Rot. Bonds12

About (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163117566) has the molecular formula C40H44N2O12 and a molecular weight of 744.79 g/mol. Its IUPAC name is (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163117566
Molecular FormulaC40H44N2O12
Molecular Weight744.79 g/mol
Exact Mass744.29
IUPAC Name(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2
InChIInChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/t29?,32-,33-,35-,38+,40+/m1/s1
InChIKeyAIYUJOOLLFXCMQ-ZPPAFHKVSA-N
XLogP3.20
TPSA215.11 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.79
LogP ≤ 53.20
H-Bond Donors ≤ 57
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)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-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)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163117566) is (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is CCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2.
What is the InChIKey of (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is AIYUJOOLLFXCMQ-ZPPAFHKVSA-N. The full InChI is InChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/t29?,32-,33-,35-,38+,40+/m1/s1.
What are the key properties of (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 744.79 g/mol, XLogP of 3.20, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163117566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).