(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

C29H42N4O11 — CID 67022733

IUPAC(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
SMILESCCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H30N4O4.C6H12O7/c1-6-31-20-10-14-15-9-13(28)7-8-18(15)25-21(16(14)11-19(20)29-4)17-12-24-23(27(2)3)26-22(17)30-5;7-1-2(8)3(9)4(10)5(11)6(12)13/h10-13,15,18,28H,6-9H2,1-5H3;2-5,7-11H,1H2,(H,12,13)/t13-,15-,18-;2-,3-,4+,5-/m11/s1
InChIKeyCYIGXTVAOGKJFF-ILQRZEQCSA-N
MW622.67 g/mol
LogP-0.69
Rot. Bonds11

About (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

(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 (PubChem CID 67022733) has the molecular formula C29H42N4O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67022733
Molecular FormulaC29H42N4O11
Molecular Weight622.67 g/mol
Exact Mass622.29
IUPAC Name(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
SMILESCCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H30N4O4.C6H12O7/c1-6-31-20-10-14-15-9-13(28)7-8-18(15)25-21(16(14)11-19(20)29-4)17-12-24-23(27(2)3)26-22(17)30-5;7-1-2(8)3(9)4(10)5(11)6(12)13/h10-13,15,18,28H,6-9H2,1-5H3;2-5,7-11H,1H2,(H,12,13)/t13-,15-,18-;2-,3-,4+,5-/m11/s1
InChIKeyCYIGXTVAOGKJFF-ILQRZEQCSA-N
XLogP-0.69
TPSA227.75 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 5-0.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Related Compounds

(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-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022568
(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)-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)-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
(2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid
CID 11855285
(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
(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)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67022545
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340543
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (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?
The InChIKey is CYIGXTVAOGKJFF-ILQRZEQCSA-N. The full InChI is InChI=1S/C23H30N4O4.C6H12O7/c1-6-31-20-10-14-15-9-13(28)7-8-18(15)25-21(16(14)11-19(20)29-4)17-12-24-23(27(2)3)26-22(17)30-5;7-1-2(8)3(9)4(10)5(11)6(12)13/h10-13,15,18,28H,6-9H2,1-5H3;2-5,7-11H,1H2,(H,12,13)/t13-,15-,18-;2-,3-,4+,5-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.67 g/mol, XLogP of -0.69, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67022733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).