5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol

C34H45N2O6- — CID 162793698

IUPAC5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol
SMILESCNCC[C@H](C)CCc1cc([C@@H]2CC[C@H]3[C@H](C2)O[C@H](c2cc(O)c(O)c(OC)c2Cc2cc[n-]c2)C[C@@H]3O)ccc1O
InChIInChI=1S/C34H45N2O6/c1-20(10-12-35-2)4-5-24-15-22(7-9-28(24)37)23-6-8-25-29(38)18-32(42-31(25)16-23)26-17-30(39)33(40)34(41-3)27(26)14-21-11-13-36-19-21/h7,9,11,13,15,17,19-20,23,25,29,31-32,35,37-40H,4-6,8,10,12,14,16,18H2,1-3H3/q-1/t20-,23-,25-,29+,31+,32+/m1/s1
InChIKeyMCFYBCCQSFCINI-PGPMHLIXSA-N
MW577.74 g/mol
LogP5.31
Rot. Bonds11

About 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol

5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol (PubChem CID 162793698) has the molecular formula C34H45N2O6- and a molecular weight of 577.74 g/mol. Its IUPAC name is 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol
PubChem CID162793698
Molecular FormulaC34H45N2O6-
Molecular Weight577.74 g/mol
Exact Mass577.33
IUPAC Name5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol
SMILESCNCC[C@H](C)CCc1cc([C@@H]2CC[C@H]3[C@H](C2)O[C@H](c2cc(O)c(O)c(OC)c2Cc2cc[n-]c2)C[C@@H]3O)ccc1O
InChIInChI=1S/C34H45N2O6/c1-20(10-12-35-2)4-5-24-15-22(7-9-28(24)37)23-6-8-25-29(38)18-32(42-31(25)16-23)26-17-30(39)33(40)34(41-3)27(26)14-21-11-13-36-19-21/h7,9,11,13,15,17,19-20,23,25,29,31-32,35,37-40H,4-6,8,10,12,14,16,18H2,1-3H3/q-1/t20-,23-,25-,29+,31+,32+/m1/s1
InChIKeyMCFYBCCQSFCINI-PGPMHLIXSA-N
XLogP5.31
TPSA125.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol?
The IUPAC name of 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol (CID 162793698) is 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol is CNCC[C@H](C)CCc1cc([C@@H]2CC[C@H]3[C@H](C2)O[C@H](c2cc(O)c(O)c(OC)c2Cc2cc[n-]c2)C[C@@H]3O)ccc1O.
What is the InChIKey of 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol?
The InChIKey is MCFYBCCQSFCINI-PGPMHLIXSA-N. The full InChI is InChI=1S/C34H45N2O6/c1-20(10-12-35-2)4-5-24-15-22(7-9-28(24)37)23-6-8-25-29(38)18-32(42-31(25)16-23)26-17-30(39)33(40)34(41-3)27(26)14-21-11-13-36-19-21/h7,9,11,13,15,17,19-20,23,25,29,31-32,35,37-40H,4-6,8,10,12,14,16,18H2,1-3H3/q-1/t20-,23-,25-,29+,31+,32+/m1/s1.
What are the key properties of 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol?
5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol has a molecular weight of 577.74 g/mol, XLogP of 5.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S,4aR,7R,8aS)-4-hydroxy-7-[4-hydroxy-3-[(3R)-3-methyl-5-(methylamino)pentyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-3-methoxy-4-(pyrrol-1-id-3-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 162793698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).