(5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride

C30H44ClNO6 — CID 42600542

IUPAC(5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride
SMILESCC1=C2[C@H]3OC(=O)C(CN(C)C4C(=O)O[C@H]5C6=C(C)CCC[C@]6(C)CCC45O)C3(O)CC[C@]2(C)CCC1.Cl
InChIInChI=1S/C30H43NO6.ClH/c1-17-8-6-10-27(3)12-14-29(34)19(25(32)36-23(29)20(17)27)16-31(5)22-26(33)37-24-21-18(2)9-7-11-28(21,4)13-15-30(22,24)35;/h19,22-24,34-35H,6-16H2,1-5H3;1H/t19?,22?,23-,24+,27+,28-,29?,30?;/m1./s1
InChIKeyYROAHQACDQZVPH-WBARILNHSA-N
MW550.14 g/mol
LogP4.24
Rot. Bonds3

About (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride

(5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride (PubChem CID 42600542) has the molecular formula C30H44ClNO6 and a molecular weight of 550.14 g/mol. Its IUPAC name is (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride.

Molecular Properties

Compound Name(5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride
PubChem CID42600542
Molecular FormulaC30H44ClNO6
Molecular Weight550.14 g/mol
Exact Mass549.29
IUPAC Name(5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride
SMILESCC1=C2[C@H]3OC(=O)C(CN(C)C4C(=O)O[C@H]5C6=C(C)CCC[C@]6(C)CCC45O)C3(O)CC[C@]2(C)CCC1.Cl
InChIInChI=1S/C30H43NO6.ClH/c1-17-8-6-10-27(3)12-14-29(34)19(25(32)36-23(29)20(17)27)16-31(5)22-26(33)37-24-21-18(2)9-7-11-28(21,4)13-15-30(22,24)35;/h19,22-24,34-35H,6-16H2,1-5H3;1H/t19?,22?,23-,24+,27+,28-,29?,30?;/m1./s1
InChIKeyYROAHQACDQZVPH-WBARILNHSA-N
XLogP4.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.14
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride?
The IUPAC name of (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride (CID 42600542) is (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride.
What is the SMILES notation for (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride?
The canonical SMILES for (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride is CC1=C2[C@H]3OC(=O)C(CN(C)C4C(=O)O[C@H]5C6=C(C)CCC[C@]6(C)CCC45O)C3(O)CC[C@]2(C)CCC1.Cl.
What is the InChIKey of (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride?
The InChIKey is YROAHQACDQZVPH-WBARILNHSA-N. The full InChI is InChI=1S/C30H43NO6.ClH/c1-17-8-6-10-27(3)12-14-29(34)19(25(32)36-23(29)20(17)27)16-31(5)22-26(33)37-24-21-18(2)9-7-11-28(21,4)13-15-30(22,24)35;/h19,22-24,34-35H,6-16H2,1-5H3;1H/t19?,22?,23-,24+,27+,28-,29?,30?;/m1./s1.
What are the key properties of (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride?
(5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride has a molecular weight of 550.14 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9bR)-3-[[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;hydrochloride is sourced from PubChem (CID 42600542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).