(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid

C31H40N2O15 — CID 162217035

IUPAC(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid
SMILESCCOc1cc2c(cc1OC)C(c1cnc(OC)c(OC)c1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C[C@@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C23H28N2O5.2C4H6O5/c1-5-30-20-10-15-16-9-14(26)6-7-18(16)25-22(17(15)11-19(20)27-2)13-8-21(28-3)23(29-4)24-12-13;2*5-2(4(8)9)1-3(6)7/h8,10-12,14,16,18,26H,5-7,9H2,1-4H3;2*2,5H,1H2,(H,6,7)(H,8,9)/t14-,16-,18-;2*2-/m110/s1
InChIKeyZTPNIMTYRQTDJY-ZBONYCRYSA-N
MW680.66 g/mol
LogP1.17
Rot. Bonds12

About (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid

(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid (PubChem CID 162217035) has the molecular formula C31H40N2O15 and a molecular weight of 680.66 g/mol. Its IUPAC name is (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid
PubChem CID162217035
Molecular FormulaC31H40N2O15
Molecular Weight680.66 g/mol
Exact Mass680.24
IUPAC Name(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid
SMILESCCOc1cc2c(cc1OC)C(c1cnc(OC)c(OC)c1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C[C@@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C23H28N2O5.2C4H6O5/c1-5-30-20-10-15-16-9-14(26)6-7-18(16)25-22(17(15)11-19(20)27-2)13-8-21(28-3)23(29-4)24-12-13;2*5-2(4(8)9)1-3(6)7/h8,10-12,14,16,18,26H,5-7,9H2,1-4H3;2*2,5H,1H2,(H,6,7)(H,8,9)/t14-,16-,18-;2*2-/m110/s1
InChIKeyZTPNIMTYRQTDJY-ZBONYCRYSA-N
XLogP1.17
TPSA272.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.66
LogP ≤ 51.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid with MolForge

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Related Compounds

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
CID 160896351
(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic acid
CID 11853493
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 67022553
(2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid
CID 67022638
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11855021
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022568
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
CID 162318635
(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11854770
5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide
CID 162331254
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11855024
(2R,4aR,10bR)-6-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 67022733

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid?
The IUPAC name of (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid (CID 162217035) is (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid.
What is the SMILES notation for (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid?
The canonical SMILES for (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid is CCOc1cc2c(cc1OC)C(c1cnc(OC)c(OC)c1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C[C@@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid?
The InChIKey is ZTPNIMTYRQTDJY-ZBONYCRYSA-N. The full InChI is InChI=1S/C23H28N2O5.2C4H6O5/c1-5-30-20-10-15-16-9-14(26)6-7-18(16)25-22(17(15)11-19(20)27-2)13-8-21(28-3)23(29-4)24-12-13;2*5-2(4(8)9)1-3(6)7/h8,10-12,14,16,18,26H,5-7,9H2,1-4H3;2*2,5H,1H2,(H,6,7)(H,8,9)/t14-,16-,18-;2*2-/m110/s1.
What are the key properties of (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid?
(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid has a molecular weight of 680.66 g/mol, XLogP of 1.17, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid is sourced from PubChem (CID 162217035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).