(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione

C18H25NO3 — CID 54522758

IUPAC(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
SMILESC[C@]12CC(O)C(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H25NO3/c1-17-8-7-12-10(11(17)4-6-15(17)21)3-5-14-18(12,2)9-13(20)16(22)19-14/h5,10-13,20H,3-4,6-9H2,1-2H3,(H,19,22)/t10-,11-,12-,13?,17-,18+/m0/s1
InChIKeyYQZKQVIGWAIXGY-JYPIIKLWSA-N
MW303.40 g/mol
LogP2.17
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione

(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione (PubChem CID 54522758) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
PubChem CID54522758
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
SMILESC[C@]12CC(O)C(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H25NO3/c1-17-8-7-12-10(11(17)4-6-15(17)21)3-5-14-18(12,2)9-13(20)16(22)19-14/h5,10-13,20H,3-4,6-9H2,1-2H3,(H,19,22)/t10-,11-,12-,13?,17-,18+/m0/s1
InChIKeyYQZKQVIGWAIXGY-JYPIIKLWSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione with MolForge

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Related Compounds

(3aS,3bR,9aR,9bS,11aS)-8-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
CID 70170561
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56630018
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione (CID 54522758) is (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione is C[C@]12CC(O)C(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The InChIKey is YQZKQVIGWAIXGY-JYPIIKLWSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17-8-7-12-10(11(17)4-6-15(17)21)3-5-14-18(12,2)9-13(20)16(22)19-14/h5,10-13,20H,3-4,6-9H2,1-2H3,(H,19,22)/t10-,11-,12-,13?,17-,18+/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione has a molecular weight of 303.40 g/mol, XLogP of 2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione is sourced from PubChem (CID 54522758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).