(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid

C31H38N2O10 — CID 175717338

IUPAC(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid
SMILESCOc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4[C@]2(O)[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1.O=CO.O=CO
InChIInChI=1S/C29H34N2O6.2CH2O2/c1-34-20-12-10-19(11-13-20)29-24(18-8-4-3-5-9-18)26(31)27(32)28(29,33)25-22(35-2)16-21(17-23(25)37-29)36-15-7-6-14-30;2*2-1-3/h3-5,8-13,16-17,24,26-27,32-33H,6-7,14-15,30-31H2,1-2H3;2*1H,(H,2,3)/t24-,26-,27-,28+,29+;;/m1../s1
InChIKeyGCDHZFBMJCLGKJ-LZXNXJMTSA-N
MW598.65 g/mol
LogP2.18
Rot. Bonds9

About (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid

(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid (PubChem CID 175717338) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid.

Molecular Properties

Compound Name(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid
PubChem CID175717338
Molecular FormulaC31H38N2O10
Molecular Weight598.65 g/mol
Exact Mass598.25
IUPAC Name(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid
SMILESCOc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4[C@]2(O)[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1.O=CO.O=CO
InChIInChI=1S/C29H34N2O6.2CH2O2/c1-34-20-12-10-19(11-13-20)29-24(18-8-4-3-5-9-18)26(31)27(32)28(29,33)25-22(35-2)16-21(17-23(25)37-29)36-15-7-6-14-30;2*2-1-3/h3-5,8-13,16-17,24,26-27,32-33H,6-7,14-15,30-31H2,1-2H3;2*1H,(H,2,3)/t24-,26-,27-,28+,29+;;/m1../s1
InChIKeyGCDHZFBMJCLGKJ-LZXNXJMTSA-N
XLogP2.18
TPSA204.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid?
The IUPAC name of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid (CID 175717338) is (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid.
What is the SMILES notation for (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid?
The canonical SMILES for (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid is COc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4[C@]2(O)[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1.O=CO.O=CO.
What is the InChIKey of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid?
The InChIKey is GCDHZFBMJCLGKJ-LZXNXJMTSA-N. The full InChI is InChI=1S/C29H34N2O6.2CH2O2/c1-34-20-12-10-19(11-13-20)29-24(18-8-4-3-5-9-18)26(31)27(32)28(29,33)25-22(35-2)16-21(17-23(25)37-29)36-15-7-6-14-30;2*2-1-3/h3-5,8-13,16-17,24,26-27,32-33H,6-7,14-15,30-31H2,1-2H3;2*1H,(H,2,3)/t24-,26-,27-,28+,29+;;/m1../s1.
What are the key properties of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid?
(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid has a molecular weight of 598.65 g/mol, XLogP of 2.18, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol;formic acid is sourced from PubChem (CID 175717338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).