(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride

C20H31ClN2O4 — CID 173030990

IUPAC(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride
SMILESC[C@]12CCC(=NOCCN)CC1OC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-19-8-6-14-17(13(19)3-4-15(19)23)18(24)26-16-11-12(22-25-10-9-21)5-7-20(14,16)2;/h13-14,16-17H,3-11,21H2,1-2H3;1H/t13-,14+,16?,17-,19-,20+;/m0./s1
InChIKeyGVACIOWKRZWXRM-POPDVZDVSA-N
MW398.93 g/mol
LogP2.87
Rot. Bonds3

About (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride

(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride (PubChem CID 173030990) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride
PubChem CID173030990
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride
SMILESC[C@]12CCC(=NOCCN)CC1OC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-19-8-6-14-17(13(19)3-4-15(19)23)18(24)26-16-11-12(22-25-10-9-21)5-7-20(14,16)2;/h13-14,16-17H,3-11,21H2,1-2H3;1H/t13-,14+,16?,17-,19-,20+;/m0./s1
InChIKeyGVACIOWKRZWXRM-POPDVZDVSA-N
XLogP2.87
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,3bR,5aR,9aR,9bS,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione
CID 87200778
(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1,4-dione
CID 173030984
(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione
CID 24878012
(5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 71717200
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851
(3Z,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-6-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87726353
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365
methyl (8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 173142135
methyl (6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 87709606

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride (CID 173030990) is (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride is C[C@]12CCC(=NOCCN)CC1OC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride?
The InChIKey is GVACIOWKRZWXRM-POPDVZDVSA-N. The full InChI is InChI=1S/C20H30N2O4.ClH/c1-19-8-6-14-17(13(19)3-4-15(19)23)18(24)26-16-11-12(22-25-10-9-21)5-7-20(14,16)2;/h13-14,16-17H,3-11,21H2,1-2H3;1H/t13-,14+,16?,17-,19-,20+;/m0./s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride?
(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride is sourced from PubChem (CID 173030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).