(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one

C25H39NO4 — CID 169018267

IUPAC(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCCN1C(=O)CC[C@@]2(C)C1=CCC1C3CCC(C4(C)OCCO4)[C@@]3(C)CC(C)(O)C12
InChIInChI=1S/C25H39NO4/c1-6-26-19-10-7-16-17-8-9-18(25(5)29-13-14-30-25)23(17,3)15-24(4,28)21(16)22(19,2)12-11-20(26)27/h10,16-18,21,28H,6-9,11-15H2,1-5H3/t16?,17?,18?,21?,22-,23-,24?/m0/s1
InChIKeyBFFOLKGENVEFAT-XUFIZLDESA-N
MW417.59 g/mol
LogP4.11
Rot. Bonds2

About (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one

(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 169018267) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID169018267
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCCN1C(=O)CC[C@@]2(C)C1=CCC1C3CCC(C4(C)OCCO4)[C@@]3(C)CC(C)(O)C12
InChIInChI=1S/C25H39NO4/c1-6-26-19-10-7-16-17-8-9-18(25(5)29-13-14-30-25)23(17,3)15-24(4,28)21(16)22(19,2)12-11-20(26)27/h10,16-18,21,28H,6-9,11-15H2,1-5H3/t16?,17?,18?,21?,22-,23-,24?/m0/s1
InChIKeyBFFOLKGENVEFAT-XUFIZLDESA-N
XLogP4.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
CID 170068519
10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-2,3,3a,3b,4,6,8,9,9b,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 145003619
(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 156696789
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 118597491
(1S,9aS,11aS)-6,9a,11a-trimethyl-1-(2-methyloxiran-2-yl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 16627237
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205920
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
2-methyl-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,3-dioxolane
CID 118186244
(1S,3aS,3bS,9aR,9bR,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 6713706

Frequently Asked Questions

What is the IUPAC name of (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one (CID 169018267) is (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one is CCN1C(=O)CC[C@@]2(C)C1=CCC1C3CCC(C4(C)OCCO4)[C@@]3(C)CC(C)(O)C12.
What is the InChIKey of (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is BFFOLKGENVEFAT-XUFIZLDESA-N. The full InChI is InChI=1S/C25H39NO4/c1-6-26-19-10-7-16-17-8-9-18(25(5)29-13-14-30-25)23(17,3)15-24(4,28)21(16)22(19,2)12-11-20(26)27/h10,16-18,21,28H,6-9,11-15H2,1-5H3/t16?,17?,18?,21?,22-,23-,24?/m0/s1.
What are the key properties of (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 417.59 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 169018267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).