(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C21H22N2O4 — CID 98474831

IUPAC(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@H]2OCC=C3CN4CC[C@]56c7cc(O)c(O)cc7N1[C@H]5[C@@H]2[C@H]3C[C@@H]46
InChIInChI=1S/C21H22N2O4/c24-14-6-12-13(7-15(14)25)23-18(26)8-16-19-11-5-17-21(12,20(19)23)2-3-22(17)9-10(11)1-4-27-16/h1,6-7,11,16-17,19-20,24-25H,2-5,8-9H2/t11-,16+,17+,19+,20-,21+/m0/s1
InChIKeyNDJOKEPUZJAUNQ-AUBOQVNJSA-N
MW366.42 g/mol
LogP1.50
Rot. Bonds

About (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 98474831) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID98474831
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@H]2OCC=C3CN4CC[C@]56c7cc(O)c(O)cc7N1[C@H]5[C@@H]2[C@H]3C[C@@H]46
InChIInChI=1S/C21H22N2O4/c24-14-6-12-13(7-15(14)25)23-18(26)8-16-19-11-5-17-21(12,20(19)23)2-3-22(17)9-10(11)1-4-27-16/h1,6-7,11,16-17,19-20,24-25H,2-5,8-9H2/t11-,16+,17+,19+,20-,21+/m0/s1
InChIKeyNDJOKEPUZJAUNQ-AUBOQVNJSA-N
XLogP1.50
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 98474831) is (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is O=C1C[C@H]2OCC=C3CN4CC[C@]56c7cc(O)c(O)cc7N1[C@H]5[C@@H]2[C@H]3C[C@@H]46.
What is the InChIKey of (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is NDJOKEPUZJAUNQ-AUBOQVNJSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-14-6-12-13(7-15(14)25)23-18(26)8-16-19-11-5-17-21(12,20(19)23)2-3-22(17)9-10(11)1-4-27-16/h1,6-7,11,16-17,19-20,24-25H,2-5,8-9H2/t11-,16+,17+,19+,20-,21+/m0/s1.
What are the key properties of (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 366.42 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 98474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).