(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C23H28N2O6 — CID 134963219

IUPAC(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1cc2c(cc1OC)[C@@]13CCN4CC5(O)[C@H](O)CO[C@H]6CC(=O)N2C1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C23H28N2O6/c1-29-14-5-11-13(7-15(14)30-2)25-19(27)8-16-20-12-6-17-22(11,21(20)25)3-4-24(17)10-23(12,28)18(26)9-31-16/h5,7,12,16-18,20-21,26,28H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18-,20+,21?,22-,23?/m1/s1
InChIKeyRZBDCXFYALLRCT-ZNXINUGASA-N
MW428.49 g/mol
LogP0.28
Rot. Bonds2

About (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 134963219) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID134963219
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1cc2c(cc1OC)[C@@]13CCN4CC5(O)[C@H](O)CO[C@H]6CC(=O)N2C1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C23H28N2O6/c1-29-14-5-11-13(7-15(14)30-2)25-19(27)8-16-20-12-6-17-22(11,21(20)25)3-4-24(17)10-23(12,28)18(26)9-31-16/h5,7,12,16-18,20-21,26,28H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18-,20+,21?,22-,23?/m1/s1
InChIKeyRZBDCXFYALLRCT-ZNXINUGASA-N
XLogP0.28
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Related Compounds

(4aS,5aS,8aR,13aR,15aR,15bS)-10,11-dimethoxy-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 99946315
(4aS,5aS,8aS,13aR,15aR,15bS)-10,11-dimethoxy-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 98092585
(4aS,5aR,8aS,13aR,15aS,15bR)-10,11-dimethoxy-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 56845602
bis((4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-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);tetrahydrate
CID 139060188
(5aS,8aR,13aS,15aS)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 51020303
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 16678010
(4aR,5aS,8aR,13aS,15aS,15bR)-10-[[hydroxy(oxo)silyl]oxymethoxy]-11-methoxy-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 91386846
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-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;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 131880463
1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 54604370
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
CID 57412268
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-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;(5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 131710384
(4aR,5aS,8aS,13aR,15aR,15bS)-10-methoxy-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 163008978

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 134963219) is (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is COc1cc2c(cc1OC)[C@@]13CCN4CC5(O)[C@H](O)CO[C@H]6CC(=O)N2C1[C@H]6[C@H]5C[C@H]43.
What is the InChIKey of (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is RZBDCXFYALLRCT-ZNXINUGASA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-14-5-11-13(7-15(14)30-2)25-19(27)8-16-20-12-6-17-22(11,21(20)25)3-4-24(17)10-23(12,28)18(26)9-31-16/h5,7,12,16-18,20-21,26,28H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18-,20+,21?,22-,23?/m1/s1.
What are the key properties of (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 428.49 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 134963219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).