[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate

C35H58N2O2 — CID 168884085

IUPAC[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3(N)CC=C4C[C@@H](OC(=O)C5CN6CCC5CC6)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H58N2O2/c1-23(2)7-6-8-24(3)29-9-10-30-34(29,5)17-13-31-33(4)16-12-27(21-26(33)11-18-35(30,31)36)39-32(38)28-22-37-19-14-25(28)15-20-37/h11,23-25,27-31H,6-10,12-22,36H2,1-5H3/t24-,27+,28?,29-,30-,31-,33+,34-,35?/m1/s1
InChIKeyHBXUCTDKAMSOCU-PWBPXSBESA-N
MW538.86 g/mol
LogP7.36
Rot. Bonds7

About [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate

[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 168884085) has the molecular formula C35H58N2O2 and a molecular weight of 538.86 g/mol. Its IUPAC name is [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Name[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID168884085
Molecular FormulaC35H58N2O2
Molecular Weight538.86 g/mol
Exact Mass538.45
IUPAC Name[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3(N)CC=C4C[C@@H](OC(=O)C5CN6CCC5CC6)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H58N2O2/c1-23(2)7-6-8-24(3)29-9-10-30-34(29,5)17-13-31-33(4)16-12-27(21-26(33)11-18-35(30,31)36)39-32(38)28-22-37-19-14-25(28)15-20-37/h11,23-25,27-31H,6-10,12-22,36H2,1-5H3/t24-,27+,28?,29-,30-,31-,33+,34-,35?/m1/s1
InChIKeyHBXUCTDKAMSOCU-PWBPXSBESA-N
XLogP7.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate with MolForge

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Related Compounds

[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 88887236
[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
CID 177154522
3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine
CID 155199640
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-4-oxobutanoate
CID 166045562
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromopropanoate
CID 124903937
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate
CID 51052111
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromopropanoate
CID 124834390
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 70988910
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 14538146
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
CID 11885812
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 57376098

Frequently Asked Questions

What is the IUPAC name of [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate (CID 168884085) is [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3(N)CC=C4C[C@@H](OC(=O)C5CN6CCC5CC6)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is HBXUCTDKAMSOCU-PWBPXSBESA-N. The full InChI is InChI=1S/C35H58N2O2/c1-23(2)7-6-8-24(3)29-9-10-30-34(29,5)17-13-31-33(4)16-12-27(21-26(33)11-18-35(30,31)36)39-32(38)28-22-37-19-14-25(28)15-20-37/h11,23-25,27-31H,6-10,12-22,36H2,1-5H3/t24-,27+,28?,29-,30-,31-,33+,34-,35?/m1/s1.
What are the key properties of [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 538.86 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 168884085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).